4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid

C33H33F4N3O4 — CID 76807576

IUPAC4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
SMILESCc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2ccc(C(=O)O)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C33H33F4N3O4/c1-19-6-4-10-27(34)28(19)31(42)40-17-5-9-25(29(40)20-11-13-22(14-12-20)38-21-7-2-3-8-21)30(41)39-23-15-16-24(32(43)44)26(18-23)33(35,36)37/h4,6,10-16,18,21,25,29,38H,2-3,5,7-9,17H2,1H3,(H,39,41)(H,43,44)
InChIKeyMHMOOPZKWMRQEV-UHFFFAOYSA-N
MW611.64 g/mol
LogP7.44
Rot. Bonds7

About 4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid

4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid (PubChem CID 76807576) has the molecular formula C33H33F4N3O4 and a molecular weight of 611.64 g/mol. Its IUPAC name is 4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
PubChem CID76807576
Molecular FormulaC33H33F4N3O4
Molecular Weight611.64 g/mol
Exact Mass611.24
IUPAC Name4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid
SMILESCc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2ccc(C(=O)O)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1
InChIInChI=1S/C33H33F4N3O4/c1-19-6-4-10-27(34)28(19)31(42)40-17-5-9-25(29(40)20-11-13-22(14-12-20)38-21-7-2-3-8-21)30(41)39-23-15-16-24(32(43)44)26(18-23)33(35,36)37/h4,6,10-16,18,21,25,29,38H,2-3,5,7-9,17H2,1H3,(H,39,41)(H,43,44)
InChIKeyMHMOOPZKWMRQEV-UHFFFAOYSA-N
XLogP7.44
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.64
LogP ≤ 57.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid (CID 76807576) is 4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid is Cc1cccc(F)c1C(=O)N1CCCC(C(=O)Nc2ccc(C(=O)O)c(C(F)(F)F)c2)C1c1ccc(NC2CCCC2)cc1.
What is the InChIKey of 4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid?
The InChIKey is MHMOOPZKWMRQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F4N3O4/c1-19-6-4-10-27(34)28(19)31(42)40-17-5-9-25(29(40)20-11-13-22(14-12-20)38-21-7-2-3-8-21)30(41)39-23-15-16-24(32(43)44)26(18-23)33(35,36)37/h4,6,10-16,18,21,25,29,38H,2-3,5,7-9,17H2,1H3,(H,39,41)(H,43,44).
What are the key properties of 4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid?
4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid has a molecular weight of 611.64 g/mol, XLogP of 7.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(cyclopentylamino)phenyl]-1-(2-fluoro-6-methylbenzoyl)piperidine-3-carbonyl]amino]-2-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 76807576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).