3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid

C26H26N2O3 — CID 155512121

IUPAC3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccc(C4CCNCC4)cc3)c2)cc1
InChIInChI=1S/C26H26N2O3/c1-17-2-4-21(5-3-17)25(29)28-24-15-22(14-23(16-24)26(30)31)19-8-6-18(7-9-19)20-10-12-27-13-11-20/h2-9,14-16,20,27H,10-13H2,1H3,(H,28,29)(H,30,31)
InChIKeyAKVFCJQRWGJBJL-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.08
Rot. Bonds5

About 3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid

3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid (PubChem CID 155512121) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is 3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid
PubChem CID155512121
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESCc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccc(C4CCNCC4)cc3)c2)cc1
InChIInChI=1S/C26H26N2O3/c1-17-2-4-21(5-3-17)25(29)28-24-15-22(14-23(16-24)26(30)31)19-8-6-18(7-9-19)20-10-12-27-13-11-20/h2-9,14-16,20,27H,10-13H2,1H3,(H,28,29)(H,30,31)
InChIKeyAKVFCJQRWGJBJL-UHFFFAOYSA-N
XLogP5.08
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The IUPAC name of 3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid (CID 155512121) is 3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid.
What is the SMILES notation for 3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The canonical SMILES for 3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid is Cc1ccc(C(=O)Nc2cc(C(=O)O)cc(-c3ccc(C4CCNCC4)cc3)c2)cc1.
What is the InChIKey of 3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The InChIKey is AKVFCJQRWGJBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-17-2-4-21(5-3-17)25(29)28-24-15-22(14-23(16-24)26(30)31)19-8-6-18(7-9-19)20-10-12-27-13-11-20/h2-9,14-16,20,27H,10-13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid?
3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid has a molecular weight of 414.51 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylbenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid is sourced from PubChem (CID 155512121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).