5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid

C25H29ClN4O4 — CID 50781002

IUPAC5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid
SMILESNC(=O)C1(N2CCCCC2)CCN(c2ccc(NC(=O)c3ccccc3Cl)c(C(=O)O)c2)CC1
InChIInChI=1S/C25H29ClN4O4/c26-20-7-3-2-6-18(20)22(31)28-21-9-8-17(16-19(21)23(32)33)29-14-10-25(11-15-29,24(27)34)30-12-4-1-5-13-30/h2-3,6-9,16H,1,4-5,10-15H2,(H2,27,34)(H,28,31)(H,32,33)
InChIKeyFLLFPJJSGWCAJZ-UHFFFAOYSA-N
MW484.98 g/mol
LogP3.60
Rot. Bonds6

About 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid

5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid (PubChem CID 50781002) has the molecular formula C25H29ClN4O4 and a molecular weight of 484.98 g/mol. Its IUPAC name is 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid
PubChem CID50781002
Molecular FormulaC25H29ClN4O4
Molecular Weight484.98 g/mol
Exact Mass484.19
IUPAC Name5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid
SMILESNC(=O)C1(N2CCCCC2)CCN(c2ccc(NC(=O)c3ccccc3Cl)c(C(=O)O)c2)CC1
InChIInChI=1S/C25H29ClN4O4/c26-20-7-3-2-6-18(20)22(31)28-21-9-8-17(16-19(21)23(32)33)29-14-10-25(11-15-29,24(27)34)30-12-4-1-5-13-30/h2-3,6-9,16H,1,4-5,10-15H2,(H2,27,34)(H,28,31)(H,32,33)
InChIKeyFLLFPJJSGWCAJZ-UHFFFAOYSA-N
XLogP3.60
TPSA115.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.98
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057936
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-phenoxyacetyl)amino]benzoic acid
CID 50782647
2-chloro-N-[2,4-di(piperidin-1-yl)phenyl]benzamide
CID 2954012
2-[(2-chlorobenzoyl)amino]-5-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)benzoic acid
CID 50781058
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-thiophen-2-ylacetyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057985
2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]benzoic acid
CID 50807438
2-acetamido-5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid;1-[3-acetyl-4-[(2-chlorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;1-[3-acetyl-4-[(4-fluorobenzoyl)amino]phenyl]-4-piperidin-1-ylpiperidine-4-carboxamide;2-(4-carbamoylpiperidin-1-yl)-5-[(2-methylbenzoyl)amino]pyridine-3-carboxylic acid;5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-(cyclopropanecarbonylamino)benzoic acid;5-[(2-methylbenzoyl)amino]-2-(4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 159578564
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-[(2-methoxybenzoyl)amino]benzoic acid
CID 50782404
5-benzamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)pyridine-3-carboxylic acid
CID 86769136
5-amino-2-[(2-chlorobenzoyl)amino]benzoic acid
CID 63115639
5-(4-benzylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146057895
5-acetamido-2-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)benzoic acid
CID 50807489

Frequently Asked Questions

What is the IUPAC name of 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid?
The IUPAC name of 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid (CID 50781002) is 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid?
The canonical SMILES for 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid is NC(=O)C1(N2CCCCC2)CCN(c2ccc(NC(=O)c3ccccc3Cl)c(C(=O)O)c2)CC1.
What is the InChIKey of 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid?
The InChIKey is FLLFPJJSGWCAJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4O4/c26-20-7-3-2-6-18(20)22(31)28-21-9-8-17(16-19(21)23(32)33)29-14-10-25(11-15-29,24(27)34)30-12-4-1-5-13-30/h2-3,6-9,16H,1,4-5,10-15H2,(H2,27,34)(H,28,31)(H,32,33).
What are the key properties of 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid?
5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid has a molecular weight of 484.98 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carbamoyl-4-piperidin-1-ylpiperidin-1-yl)-2-[(2-chlorobenzoyl)amino]benzoic acid is sourced from PubChem (CID 50781002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).