CAS
909666-58-6 Purity
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909666-58-6 Purity
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4-(2-Chloro-4-fluorobenzyl)-1-([6-(trifluoromethyl)pyridin-3-yl]methyl)-1,4-diazepan-5-one
CAS
909668-92-4
Catalog Number
ACM909668924
Category
Other Products
Molecular Weight
415.8123328
Molecular Formula
C19H18ClF4N3O
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Specification
Synonyms
4-(2-CHLORO-4-FLUOROBENZYL)-1-([6-(TRIFLUOROMETHYL)PYRIDIN-3-YL]METHYL)-1,4-DIAZEPAN-5-ONE
What is the molecular formula of the compound?
The molecular formula is C19H18ClF4N3O.
What is the molecular weight of the compound?
The molecular weight is 415.8 g/mol.
What is the IUPAC name of the compound?
The IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-1-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1,4-diazepan-5-one.
What is the Canonical SMILES of the compound?
The Canonical SMILES is C1CN(CCN(C1=O)CC2=C(C=C(C=C2)F)Cl)CC3=CN=C(C=C3)C(F)(F)F.
What is the InChI of the compound?
The InChI is InChI=1S/C19H18ClF4N3O/c20-16-9-15(21)3-2-14(16)12-27-8-7-26(6-5-18(27)28)11-13-1-4-17(25-10-13)19(22,23)24/h1-4,9-10H,5-8,11-12H2.
What is the InChIKey of the compound?
The InChIKey is XYLLSIHMLHHZEF-UHFFFAOYSA-N.
How many hydrogen bond donor counts does the compound have?
The compound has 0 hydrogen bond donor counts.
How many hydrogen bond acceptor counts does the compound have?
The compound has 7 hydrogen bond acceptor counts.
What is the topological polar surface area of the compound?
The topological polar surface area is 36.4 Ų.
Is the compound canonicalized?
Yes, the compound is canonicalized.
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909670-24-2 Purity
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909670-24-2 Purity
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