N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide

C20H9Cl2F4N3O — CID 139548512

IUPACN-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
SMILESN#Cc1c(F)cc(C(=O)N[C@@H](c2ccc(Cl)c(F)c2)c2ncc(Cl)cc2F)cc1F
InChIInChI=1S/C20H9Cl2F4N3O/c21-11-6-17(26)19(28-8-11)18(9-1-2-13(22)16(25)3-9)29-20(30)10-4-14(23)12(7-27)15(24)5-10/h1-6,8,18H,(H,29,30)/t18-/m0/s1
InChIKeyJDFFBMXWXSVGCX-SFHVURJKSA-N
MW454.21 g/mol
LogP5.34
Rot. Bonds4

About N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide

N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide (PubChem CID 139548512) has the molecular formula C20H9Cl2F4N3O and a molecular weight of 454.21 g/mol. Its IUPAC name is N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide.

Molecular Properties

Compound NameN-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
PubChem CID139548512
Molecular FormulaC20H9Cl2F4N3O
Molecular Weight454.21 g/mol
Exact Mass453.01
IUPAC NameN-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
SMILESN#Cc1c(F)cc(C(=O)N[C@@H](c2ccc(Cl)c(F)c2)c2ncc(Cl)cc2F)cc1F
InChIInChI=1S/C20H9Cl2F4N3O/c21-11-6-17(26)19(28-8-11)18(9-1-2-13(22)16(25)3-9)29-20(30)10-4-14(23)12(7-27)15(24)5-10/h1-6,8,18H,(H,29,30)/t18-/m0/s1
InChIKeyJDFFBMXWXSVGCX-SFHVURJKSA-N
XLogP5.34
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.21
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide?
The IUPAC name of N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide (CID 139548512) is N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide.
What is the SMILES notation for N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide?
The canonical SMILES for N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide is N#Cc1c(F)cc(C(=O)N[C@@H](c2ccc(Cl)c(F)c2)c2ncc(Cl)cc2F)cc1F.
What is the InChIKey of N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide?
The InChIKey is JDFFBMXWXSVGCX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H9Cl2F4N3O/c21-11-6-17(26)19(28-8-11)18(9-1-2-13(22)16(25)3-9)29-20(30)10-4-14(23)12(7-27)15(24)5-10/h1-6,8,18H,(H,29,30)/t18-/m0/s1.
What are the key properties of N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide?
N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide has a molecular weight of 454.21 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide is sourced from PubChem (CID 139548512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).