N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide

C23H14Cl2FN5O — CID 130288548

IUPACN-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cc2-n2cncn2)cc1F
InChIInChI=1S/C23H14Cl2FN5O/c24-17-5-3-14(4-6-17)22(30-23(32)15-1-2-16(11-27)20(26)9-15)19-8-7-18(25)10-21(19)31-13-28-12-29-31/h1-10,12-13,22H,(H,30,32)/t22-/m0/s1
InChIKeyKRQSONVQXKAOSX-QFIPXVFZSA-N
MW466.30 g/mol
LogP5.10
Rot. Bonds5

About N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide

N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide (PubChem CID 130288548) has the molecular formula C23H14Cl2FN5O and a molecular weight of 466.30 g/mol. Its IUPAC name is N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide
PubChem CID130288548
Molecular FormulaC23H14Cl2FN5O
Molecular Weight466.30 g/mol
Exact Mass465.06
IUPAC NameN-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide
SMILESN#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cc2-n2cncn2)cc1F
InChIInChI=1S/C23H14Cl2FN5O/c24-17-5-3-14(4-6-17)22(30-23(32)15-1-2-16(11-27)20(26)9-15)19-8-7-18(25)10-21(19)31-13-28-12-29-31/h1-10,12-13,22H,(H,30,32)/t22-/m0/s1
InChIKeyKRQSONVQXKAOSX-QFIPXVFZSA-N
XLogP5.10
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(5-chloro-2-methylphenyl)-7-(2-fluorophenyl)-5-methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410515
4-chloro-2-fluoro-N-methyl-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 45837181
N-(3-Chloro-4-fluorophenyl)-4-[(1H-1,2,4-triazol-1-YL)methyl]benzamide
CID 46394831
N-(3-Chloro-4-fluorophenyl)-3-[(1H-1,2,4-triazol-1-YL)methyl]benzamide
CID 46394863
1-[(2-chloro-6-fluorophenyl)methyl]-3-methyl-2-oxo-N-[[3-(1,2,4-triazol-1-yl)phenyl]methyl]-4H-quinazoline-7-carboxamide
CID 166627102
N-(5-Chloro-2-methylphenyl)-4-[(1H-1,2,4-triazol-1-YL)methyl]benzamide
CID 25947719
N-(3-Chlorophenyl)-4-[(1H-1,2,4-triazol-1-YL)methyl]benzamide
CID 41677862
N-(3-Chloro-2-methylphenyl)-4-[(1H-1,2,4-triazol-1-YL)methyl]benzamide
CID 42063797
2-chloro-N-(4-fluorophenyl)-6-(1,2,4-triazol-1-yl)benzamide
CID 166671164
2-chloro-N-(3-chloro-4-fluorophenyl)-6-(1,2,4-triazol-1-yl)benzamide
CID 166671165
4-chloro-2-fluoro-N-[1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl]benzamide
CID 17504519
4-chloro-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-2-fluorobenzamide
CID 18090215

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide?
The IUPAC name of N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide (CID 130288548) is N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide.
What is the SMILES notation for N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide?
The canonical SMILES for N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide is N#Cc1ccc(C(=O)N[C@@H](c2ccc(Cl)cc2)c2ccc(Cl)cc2-n2cncn2)cc1F.
What is the InChIKey of N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide?
The InChIKey is KRQSONVQXKAOSX-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H14Cl2FN5O/c24-17-5-3-14(4-6-17)22(30-23(32)15-1-2-16(11-27)20(26)9-15)19-8-7-18(25)10-21(19)31-13-28-12-29-31/h1-10,12-13,22H,(H,30,32)/t22-/m0/s1.
What are the key properties of N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide?
N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide has a molecular weight of 466.30 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(4-chlorophenyl)-[4-chloro-2-(1,2,4-triazol-1-yl)phenyl]methyl]-4-cyano-3-fluorobenzamide is sourced from PubChem (CID 130288548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).