3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C24H28ClN3O3 — CID 53052878

IUPAC3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCCC(CN3CCCC3)C2)c(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H28ClN3O3/c25-20-8-5-18(6-9-20)23(29)26-21-14-19(24(30)31)7-10-22(21)28-13-3-4-17(16-28)15-27-11-1-2-12-27/h5-10,14,17H,1-4,11-13,15-16H2,(H,26,29)(H,30,31)
InChIKeyQYVZELAEEYYTGA-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.60
Rot. Bonds6

About 3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 53052878) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
PubChem CID53052878
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
SMILESO=C(O)c1ccc(N2CCCC(CN3CCCC3)C2)c(NC(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C24H28ClN3O3/c25-20-8-5-18(6-9-20)23(29)26-21-14-19(24(30)31)7-10-22(21)28-13-3-4-17(16-28)15-27-11-1-2-12-27/h5-10,14,17H,1-4,11-13,15-16H2,(H,26,29)(H,30,31)
InChIKeyQYVZELAEEYYTGA-UHFFFAOYSA-N
XLogP4.60
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-benzamido-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064055
3-[(2-methylbenzoyl)amino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 95064032
5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060890
3-[(4-chlorobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064002
3-[(3,4-dimethylphenyl)sulfonylamino]-4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888076
4-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 92866779
3-[(3-fluorophenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888085
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
3-[(4-ethoxyphenyl)sulfonylamino]-4-[(3R)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
CID 92888089
3-[(4-chlorobenzoyl)amino]-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzoic acid
CID 46285243
3-[(4-bromobenzoyl)amino]-4-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 95064070
3-[(4-chlorobenzoyl)amino]-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053815

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The IUPAC name of 3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 53052878) is 3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The canonical SMILES for 3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is O=C(O)c1ccc(N2CCCC(CN3CCCC3)C2)c(NC(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
The InChIKey is QYVZELAEEYYTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c25-20-8-5-18(6-9-20)23(29)26-21-14-19(24(30)31)7-10-22(21)28-13-3-4-17(16-28)15-27-11-1-2-12-27/h5-10,14,17H,1-4,11-13,15-16H2,(H,26,29)(H,30,31).
What are the key properties of 3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?
3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 441.96 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorobenzoyl)amino]-4-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 53052878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).