5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid

C21H23ClN2O3 — CID 7179760

IUPAC5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid
SMILESC[C@@H]1C[C@@H](C)CN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)O)C1
InChIInChI=1S/C21H23ClN2O3/c1-13-9-14(2)12-24(11-13)19-8-7-17(10-18(19)21(26)27)23-20(25)15-3-5-16(22)6-4-15/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,23,25)(H,26,27)/t13-,14-/m1/s1
InChIKeyFXCLRNVVRMSWSW-ZIAGYGMSSA-N
MW386.88 g/mol
LogP4.77
Rot. Bonds4

About 5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid

5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid (PubChem CID 7179760) has the molecular formula C21H23ClN2O3 and a molecular weight of 386.88 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid
PubChem CID7179760
Molecular FormulaC21H23ClN2O3
Molecular Weight386.88 g/mol
Exact Mass386.14
IUPAC Name5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid
SMILESC[C@@H]1C[C@@H](C)CN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)O)C1
InChIInChI=1S/C21H23ClN2O3/c1-13-9-14(2)12-24(11-13)19-8-7-17(10-18(19)21(26)27)23-20(25)15-3-5-16(22)6-4-15/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,23,25)(H,26,27)/t13-,14-/m1/s1
InChIKeyFXCLRNVVRMSWSW-ZIAGYGMSSA-N
XLogP4.77
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.88
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
5-benzamido-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083660
5-[(4-bromobenzoyl)amino]-2-[(3S)-3-methylpiperidin-1-yl]benzoic acid
CID 94083663
5-[(4-chlorobenzoyl)amino]-2-[4-(2-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 46362988
5-[(4-bromobenzoyl)amino]-2-(4-methylpiperidin-1-yl)benzoic acid
CID 50807368
4-chloro-N-[4-(4-methylpiperidin-1-yl)-3-(piperidine-1-carbonyl)phenyl]benzamide
CID 4018717
5-[(4-chlorobenzoyl)amino]-2-(4-methylpiperidin-1-yl)-N-(2-phenylethyl)benzamide
CID 3661404
5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060890
5-[(4-chlorobenzoyl)amino]-N-cyclohexyl-2-pyrrolidin-1-ylbenzamide
CID 1064480
4-[2-[[5-chloro-2-(3,5-dimethylpiperidin-1-yl)benzoyl]amino]ethyl]benzoic acid
CID 12919525
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92877321
6-[(3-chlorobenzoyl)amino]-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]quinoline-4-carboxylic acid
CID 92870024

Frequently Asked Questions

What is the IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid?
The IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid (CID 7179760) is 5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid?
The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid is C[C@@H]1C[C@@H](C)CN(c2ccc(NC(=O)c3ccc(Cl)cc3)cc2C(=O)O)C1.
What is the InChIKey of 5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid?
The InChIKey is FXCLRNVVRMSWSW-ZIAGYGMSSA-N. The full InChI is InChI=1S/C21H23ClN2O3/c1-13-9-14(2)12-24(11-13)19-8-7-17(10-18(19)21(26)27)23-20(25)15-3-5-16(22)6-4-15/h3-8,10,13-14H,9,11-12H2,1-2H3,(H,23,25)(H,26,27)/t13-,14-/m1/s1.
What are the key properties of 5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid?
5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid has a molecular weight of 386.88 g/mol, XLogP of 4.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chlorobenzoyl)amino]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]benzoic acid is sourced from PubChem (CID 7179760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).