N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide

C20H11Cl2F2N3O — CID 130288163

IUPACN-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ncc(F)cc2Cl)cc1F
InChIInChI=1S/C20H11Cl2F2N3O/c21-14-5-3-11(4-6-14)18(19-16(22)8-15(23)10-26-19)27-20(28)12-1-2-13(9-25)17(24)7-12/h1-8,10,18H,(H,27,28)/t18-/m0/s1
InChIKeyMYEMOZSRQXQMJJ-SFHVURJKSA-N
MW418.23 g/mol
LogP5.06
Rot. Bonds4

About N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide

N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide (PubChem CID 130288163) has the molecular formula C20H11Cl2F2N3O and a molecular weight of 418.23 g/mol. Its IUPAC name is N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
PubChem CID130288163
Molecular FormulaC20H11Cl2F2N3O
Molecular Weight418.23 g/mol
Exact Mass417.02
IUPAC NameN-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ncc(F)cc2Cl)cc1F
InChIInChI=1S/C20H11Cl2F2N3O/c21-14-5-3-11(4-6-14)18(19-16(22)8-15(23)10-26-19)27-20(28)12-1-2-13(9-25)17(24)7-12/h1-8,10,18H,(H,27,28)/t18-/m0/s1
InChIKeyMYEMOZSRQXQMJJ-SFHVURJKSA-N
XLogP5.06
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.23
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-chlorophenyl)-(6-chloro-3-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264422
N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 121264206
N-[(S)-(5-chloro-2-pyridinyl)-(3,4-dichlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288340
N-[(S)-[4-chloro-2-(hydroxymethyl)phenyl]-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288379
N-[(R)-(4-chloro-2-methoxyphenyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide
CID 130293885
N-[(4-chloro-3-fluorophenyl)-isoquinolin-1-ylmethyl]-4-cyano-3-fluorobenzamide
CID 166687529
N-[(S)-(5-chloro-2-pyridinyl)-(5-methyl-2-pyridinyl)methyl]-4-cyano-3-fluorobenzamide
CID 130288151
3-chloro-N-[(S)-(3-chloro-4-fluorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyanobenzamide
CID 130288359
N-[(S)-(4-chloro-3-fluorophenyl)-(5-chloro-3-fluoro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
CID 139548512
N-[(S)-(4-chlorophenyl)-(5-chloro-2-pyridinyl)methyl]-4-cyano-3,5-difluorobenzamide
CID 130288434
4-chloro-N-[(S)-(5-chloro-3-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-3-methylbenzamide
CID 130288181
N-[(4-chloro-2-fluorophenyl)-(4-chlorophenyl)methyl]-4-cyano-3-methoxybenzamide
CID 121264329

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The IUPAC name of N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide (CID 130288163) is N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide.
What is the SMILES notation for N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The canonical SMILES for N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide is N#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ncc(F)cc2Cl)cc1F.
What is the InChIKey of N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
The InChIKey is MYEMOZSRQXQMJJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H11Cl2F2N3O/c21-14-5-3-11(4-6-14)18(19-16(22)8-15(23)10-26-19)27-20(28)12-1-2-13(9-25)17(24)7-12/h1-8,10,18H,(H,27,28)/t18-/m0/s1.
What are the key properties of N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide?
N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide has a molecular weight of 418.23 g/mol, XLogP of 5.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-chloro-5-fluoro-2-pyridinyl)-(4-chlorophenyl)methyl]-4-cyano-3-fluorobenzamide is sourced from PubChem (CID 130288163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).