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

C21H15ClFN3O2 — CID 130288190

IUPACN-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(CO)cc2)c2ccc(Cl)cn2)cc1F
InChIInChI=1S/C21H15ClFN3O2/c22-17-7-8-19(25-11-17)20(14-3-1-13(12-27)2-4-14)26-21(28)15-5-6-16(10-24)18(23)9-15/h1-9,11,20,27H,12H2,(H,26,28)/t20-/m0/s1
InChIKeyAHXWLPSYUJZBCF-FQEVSTJZSA-N
MW395.82 g/mol
LogP3.76
Rot. Bonds5

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

N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide (PubChem CID 130288190) has the molecular formula C21H15ClFN3O2 and a molecular weight of 395.82 g/mol. Its IUPAC name is N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide
PubChem CID130288190
Molecular FormulaC21H15ClFN3O2
Molecular Weight395.82 g/mol
Exact Mass395.08
IUPAC NameN-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(CO)cc2)c2ccc(Cl)cn2)cc1F
InChIInChI=1S/C21H15ClFN3O2/c22-17-7-8-19(25-11-17)20(14-3-1-13(12-27)2-4-14)26-21(28)15-5-6-16(10-24)18(23)9-15/h1-9,11,20,27H,12H2,(H,26,28)/t20-/m0/s1
InChIKeyAHXWLPSYUJZBCF-FQEVSTJZSA-N
XLogP3.76
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide?
The IUPAC name of N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide (CID 130288190) is N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide.
What is the SMILES notation for N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide?
The canonical SMILES for N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide is N#Cc1ccc(C(=O)N[C@@H](c2ccc(CO)cc2)c2ccc(Cl)cn2)cc1F.
What is the InChIKey of N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide?
The InChIKey is AHXWLPSYUJZBCF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H15ClFN3O2/c22-17-7-8-19(25-11-17)20(14-3-1-13(12-27)2-4-14)26-21(28)15-5-6-16(10-24)18(23)9-15/h1-9,11,20,27H,12H2,(H,26,28)/t20-/m0/s1.
What are the key properties of N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide?
N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide has a molecular weight of 395.82 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(5-chloro-2-pyridinyl)-[4-(hydroxymethyl)phenyl]methyl]-4-cyano-3-fluorobenzamide is sourced from PubChem (CID 130288190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).