2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide

C18H16ClFN4O — CID 51495989

IUPAC2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC[C@H](NC(=O)c1ccc(-n2cnnc2)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C18H16ClFN4O/c1-2-17(12-3-5-13(20)6-4-12)23-18(25)15-8-7-14(9-16(15)19)24-10-21-22-11-24/h3-11,17H,2H2,1H3,(H,23,25)/t17-/m0/s1
InChIKeyYACTWALMFYHPCF-KRWDZBQOSA-N
MW358.80 g/mol
LogP3.94
Rot. Bonds5

About 2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide

2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide (PubChem CID 51495989) has the molecular formula C18H16ClFN4O and a molecular weight of 358.80 g/mol. Its IUPAC name is 2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
PubChem CID51495989
Molecular FormulaC18H16ClFN4O
Molecular Weight358.80 g/mol
Exact Mass358.10
IUPAC Name2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
SMILESCC[C@H](NC(=O)c1ccc(-n2cnnc2)cc1Cl)c1ccc(F)cc1
InChIInChI=1S/C18H16ClFN4O/c1-2-17(12-3-5-13(20)6-4-12)23-18(25)15-8-7-14(9-16(15)19)24-10-21-22-11-24/h3-11,17H,2H2,1H3,(H,23,25)/t17-/m0/s1
InChIKeyYACTWALMFYHPCF-KRWDZBQOSA-N
XLogP3.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.80
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-N-[(1R)-1-phenylpropyl]-5-(1,2,4-triazol-4-yl)benzamide
CID 834464
N-[(1R)-1-(4-chlorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 52522157
2-chloro-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-4-(1,2,4-triazol-4-yl)benzamide
CID 110244400
2-chloro-N-[(2R,3R)-1-hydroxy-3-methylpentan-2-yl]-5-(1,2,4-triazol-4-yl)benzamide
CID 100906985
2-bromo-N-[1-(4-bromophenyl)propyl]-4-fluorobenzamide
CID 60666299
N-(1-aminobutan-2-yl)-2-chloro-4-fluorobenzamide
CID 65193733
6-(4-chlorophenyl)-N-[(1S)-1-(4-fluorophenyl)propyl]-2-(1-methylpyrazol-4-yl)-3-oxopyridazine-4-carboxamide
CID 164896836
2,4-dichloro-N-[1-(3,4-dimethylphenyl)propyl]benzamide
CID 132651752
N-[1-(4-bromophenyl)propyl]-3-chloropyridine-4-carboxamide
CID 66484299
N-[1-(4-fluorophenyl)propyl]-1-methyl-2-oxo-6-propan-2-ylpyridine-3-carboxamide
CID 74248512
3-[(2-chloro-4-fluorobenzoyl)amino]-3-phenylpropanoic acid
CID 16771773
(3S)-3-[(2-chloro-4-fluorobenzoyl)amino]-3-(4-methoxyphenyl)propanoic acid
CID 51518916

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide (CID 51495989) is 2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide is CC[C@H](NC(=O)c1ccc(-n2cnnc2)cc1Cl)c1ccc(F)cc1.
What is the InChIKey of 2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide?
The InChIKey is YACTWALMFYHPCF-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H16ClFN4O/c1-2-17(12-3-5-13(20)6-4-12)23-18(25)15-8-7-14(9-16(15)19)24-10-21-22-11-24/h3-11,17H,2H2,1H3,(H,23,25)/t17-/m0/s1.
What are the key properties of 2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide?
2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide has a molecular weight of 358.80 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1S)-1-(4-fluorophenyl)propyl]-4-(1,2,4-triazol-4-yl)benzamide is sourced from PubChem (CID 51495989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).