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

C25H23N3O5 — CID 155544120

IUPAC3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIInChI=1S/C25H23N3O5/c29-24(19-5-7-23(8-6-19)28(32)33)27-22-14-20(13-21(15-22)25(30)31)17-3-1-16(2-4-17)18-9-11-26-12-10-18/h1-8,13-15,18,26H,9-12H2,(H,27,29)(H,30,31)
InChIKeyCJKNCFNAAUTZKV-UHFFFAOYSA-N
MW445.48 g/mol
LogP4.68
Rot. Bonds6

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

3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid (PubChem CID 155544120) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid.

Molecular Properties

Compound Name3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid
PubChem CID155544120
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid
SMILESO=C(O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(C3CCNCC3)cc2)c1
InChIInChI=1S/C25H23N3O5/c29-24(19-5-7-23(8-6-19)28(32)33)27-22-14-20(13-21(15-22)25(30)31)17-3-1-16(2-4-17)18-9-11-26-12-10-18/h1-8,13-15,18,26H,9-12H2,(H,27,29)(H,30,31)
InChIKeyCJKNCFNAAUTZKV-UHFFFAOYSA-N
XLogP4.68
TPSA121.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2'-({3-[(2-Methylpropyl)carbamoyl]phenyl}carbamoyl)biphenyl-2-carboxylic acid
CID 3353161
4-[4-[[6-[(Dimethylamino)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl]carbamoyl]phenyl]benzoic acid
CID 21939881
2-[2-[(3-Carbamoylphenyl)carbamoyl]-4-(methylamino)phenyl]-5-(2-methylpropylcarbamoyl)benzoic acid
CID 44421826
4-[[4-[4-[(4-Nitrobenzoyl)amino]phenyl]benzoyl]amino]naphthalene-1-carboxylic acid
CID 129275748
3-[(4-Methylbenzoyl)amino]-5-phenylbenzoic acid
CID 164611926
4-(3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2771382
4-[({2-[(4-Nitrobenzoyl)amino]benzoyl}amino)methyl]benzoic acid
CID 1320432
5-{[3-(3-Nitrophenyl)acryloyl]amino}isophthalic acid
CID 1369361
4-[[[2-[(3-nitrobenzoyl)amino]benzoyl]amino]methyl]benzoic Acid
CID 1979939
3-[[(Z)-2-benzamido-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 5750101
3-[(3E)-3-(4-nitrobenzylidene)-2-oxo-5-phenyl-2,3-dihydro-1H-pyrrol-1-yl]benzoic acid
CID 16194499
3-[[3-Nitro-5-(1,2,3,4-tetrahydroisoquinolin-7-ylcarbamoyl)benzoyl]amino]-3-phenylpropanoic acid
CID 44418283

Frequently Asked Questions

What is the IUPAC name of 3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The IUPAC name of 3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid (CID 155544120) is 3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid.
What is the SMILES notation for 3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The canonical SMILES for 3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid is O=C(O)c1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc(-c2ccc(C3CCNCC3)cc2)c1.
What is the InChIKey of 3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid?
The InChIKey is CJKNCFNAAUTZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c29-24(19-5-7-23(8-6-19)28(32)33)27-22-14-20(13-21(15-22)25(30)31)17-3-1-16(2-4-17)18-9-11-26-12-10-18/h1-8,13-15,18,26H,9-12H2,(H,27,29)(H,30,31).
What are the key properties of 3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid?
3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid has a molecular weight of 445.48 g/mol, XLogP of 4.68, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-nitrobenzoyl)amino]-5-(4-piperidin-4-ylphenyl)benzoic acid is sourced from PubChem (CID 155544120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).