3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid

C16H13ClFNO3 — CID 59297863

IUPAC3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc(Cl)cc(C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3/c1-9(10-2-4-14(18)5-3-10)19-15(20)11-6-12(16(21)22)8-13(17)7-11/h2-9H,1H3,(H,19,20)(H,21,22)/t9-/m1/s1
InChIKeyAQLOYLYQAGYYCS-SECBINFHSA-N
MW321.74 g/mol
LogP3.67
Rot. Bonds4

About 3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid

3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid (PubChem CID 59297863) has the molecular formula C16H13ClFNO3 and a molecular weight of 321.74 g/mol. Its IUPAC name is 3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid
PubChem CID59297863
Molecular FormulaC16H13ClFNO3
Molecular Weight321.74 g/mol
Exact Mass321.06
IUPAC Name3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid
SMILESC[C@@H](NC(=O)c1cc(Cl)cc(C(=O)O)c1)c1ccc(F)cc1
InChIInChI=1S/C16H13ClFNO3/c1-9(10-2-4-14(18)5-3-10)19-15(20)11-6-12(16(21)22)8-13(17)7-11/h2-9H,1H3,(H,19,20)(H,21,22)/t9-/m1/s1
InChIKeyAQLOYLYQAGYYCS-SECBINFHSA-N
XLogP3.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.74
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-Chloro-5-[(2,2-dimethylpropanamido)methyl]benzoic acid
CID 58483208
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-chlorobenzoic acid
CID 137641372
Benzoic acid, 3-((ethylamino)carbonyl)-
CID 182767
4-[2-[(3-Chlorobenzoyl)amino]ethyl]benzoic acid
CID 43233744
3-[3-[(1R)-1-[[(2S)-4-amino-4-oxobutan-2-yl]amino]propyl]-6-chloro-2-fluorobenzoyl]benzoic acid
CID 117875185
3-[[[2-(3-chlorophenyl)acetyl]-[(1R)-1-(4-fluorophenyl)ethyl]amino]methyl]benzoic acid
CID 122178093
(2S)-2-[(5-chloro-2-fluorobenzoyl)amino]-2-phenylacetic acid
CID 29274840
3-[4-[2-[(5-Chloro-2-fluorobenzoyl)amino]ethyl]phenyl]propanoic acid
CID 76322184
3-Acetyl-5-((1-(4-fluorophenyl)ethyl)carbamoyl)benzoic acid
CID 57529300
2-[2-[[(S)-cyclopropyl(phenyl)methyl]amino]-2-oxoethyl]-6-fluorobenzoic acid
CID 57733285
2-Chloro-6-({[(S)-cyclopropyl-(3-fluoro-phenyl)-methyl]-carbamoyl}-methyl)-benzoic acid
CID 57733292
2-[2-oxo-2-[[(1S)-1-phenylpropyl]amino]ethyl]-6-(trifluoromethyl)benzoic acid
CID 57733295

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid?
The IUPAC name of 3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid (CID 59297863) is 3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid is C[C@@H](NC(=O)c1cc(Cl)cc(C(=O)O)c1)c1ccc(F)cc1.
What is the InChIKey of 3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid?
The InChIKey is AQLOYLYQAGYYCS-SECBINFHSA-N. The full InChI is InChI=1S/C16H13ClFNO3/c1-9(10-2-4-14(18)5-3-10)19-15(20)11-6-12(16(21)22)8-13(17)7-11/h2-9H,1H3,(H,19,20)(H,21,22)/t9-/m1/s1.
What are the key properties of 3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid?
3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid has a molecular weight of 321.74 g/mol, XLogP of 3.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]benzoic acid is sourced from PubChem (CID 59297863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).