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

C24H28ClN3O3 — CID 83290176

IUPAC3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(N3CCCCC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H28ClN3O3/c25-19-6-4-5-17(15-19)23(29)26-21-16-18(24(30)31)7-8-22(21)28-13-9-20(10-14-28)27-11-2-1-3-12-27/h4-8,15-16,20H,1-3,9-14H2,(H,26,29)(H,30,31)
InChIKeyWIABCJSTTPEQDZ-UHFFFAOYSA-N
MW441.96 g/mol
LogP4.75
Rot. Bonds5

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

3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (PubChem CID 83290176) has the molecular formula C24H28ClN3O3 and a molecular weight of 441.96 g/mol. Its IUPAC name is 3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.

Molecular Properties

Compound Name3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
PubChem CID83290176
Molecular FormulaC24H28ClN3O3
Molecular Weight441.96 g/mol
Exact Mass441.18
IUPAC Name3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid
SMILESO=C(O)c1ccc(N2CCC(N3CCCCC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1
InChIInChI=1S/C24H28ClN3O3/c25-19-6-4-5-17(15-19)23(29)26-21-16-18(24(30)31)7-8-22(21)28-13-9-20(10-14-28)27-11-2-1-3-12-27/h4-8,15-16,20H,1-3,9-14H2,(H,26,29)(H,30,31)
InChIKeyWIABCJSTTPEQDZ-UHFFFAOYSA-N
XLogP4.75
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.96
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The IUPAC name of 3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid (CID 83290176) is 3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid.
What is the SMILES notation for 3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The canonical SMILES for 3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is O=C(O)c1ccc(N2CCC(N3CCCCC3)CC2)c(NC(=O)c2cccc(Cl)c2)c1.
What is the InChIKey of 3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
The InChIKey is WIABCJSTTPEQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3/c25-19-6-4-5-17(15-19)23(29)26-21-16-18(24(30)31)7-8-22(21)28-13-9-20(10-14-28)27-11-2-1-3-12-27/h4-8,15-16,20H,1-3,9-14H2,(H,26,29)(H,30,31).
What are the key properties of 3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid?
3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid has a molecular weight of 441.96 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorobenzoyl)amino]-4-(4-piperidin-1-ylpiperidin-1-yl)benzoic acid is sourced from PubChem (CID 83290176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).