5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid

C27H29N3O3 — CID 92877321

IUPAC5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H29N3O3/c1-18-7-9-21(10-8-18)26(31)28-22-11-12-25(24(16-22)27(32)33)29-13-14-30(20(3)17-29)23-6-4-5-19(2)15-23/h4-12,15-16,20H,13-14,17H2,1-3H3,(H,28,31)(H,32,33)/t20-/m1/s1
InChIKeyOXKODAINTCSIBH-HXUWFJFHSA-N
MW443.55 g/mol
LogP4.97
Rot. Bonds5

About 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid

5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid (PubChem CID 92877321) has the molecular formula C27H29N3O3 and a molecular weight of 443.55 g/mol. Its IUPAC name is 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
PubChem CID92877321
Molecular FormulaC27H29N3O3
Molecular Weight443.55 g/mol
Exact Mass443.22
IUPAC Name5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
SMILESCc1ccc(C(=O)Nc2ccc(N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C(=O)O)c2)cc1
InChIInChI=1S/C27H29N3O3/c1-18-7-9-21(10-8-18)26(31)28-22-11-12-25(24(16-22)27(32)33)29-13-14-30(20(3)17-29)23-6-4-5-19(2)15-23/h4-12,15-16,20H,13-14,17H2,1-3H3,(H,28,31)(H,32,33)/t20-/m1/s1
InChIKeyOXKODAINTCSIBH-HXUWFJFHSA-N
XLogP4.97
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.55
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060671
5-[(4-methylbenzoyl)amino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 53094149
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 95075697
2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid
CID 46363057
5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 98747636
3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 95064015
2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-(pentanoylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146060685
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 94083649
5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92887947
5-[(2,5-dimethylphenyl)sulfonylamino]-2-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055189
4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 99768648
2-[4-(3-methoxyphenyl)piperazin-1-yl]-5-[(4-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060604

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid (CID 92877321) is 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid is Cc1ccc(C(=O)Nc2ccc(N3CCN(c4cccc(C)c4)[C@H](C)C3)c(C(=O)O)c2)cc1.
What is the InChIKey of 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is OXKODAINTCSIBH-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H29N3O3/c1-18-7-9-21(10-8-18)26(31)28-22-11-12-25(24(16-22)27(32)33)29-13-14-30(20(3)17-29)23-6-4-5-19(2)15-23/h4-12,15-16,20H,13-14,17H2,1-3H3,(H,28,31)(H,32,33)/t20-/m1/s1.
What are the key properties of 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 443.55 g/mol, XLogP of 4.97, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 92877321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).