3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid

C26H26FN3O3 — CID 95064015

IUPAC3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
SMILESCc1cccc(N2CCN(c3ccc(C(=O)O)cc3NC(=O)c3ccc(F)cc3)C[C@@H]2C)c1
InChIInChI=1S/C26H26FN3O3/c1-17-4-3-5-22(14-17)30-13-12-29(16-18(30)2)24-11-8-20(26(32)33)15-23(24)28-25(31)19-6-9-21(27)10-7-19/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,28,31)(H,32,33)/t18-/m0/s1
InChIKeyLTQGMMMVEGJBTI-SFHVURJKSA-N
MW447.51 g/mol
LogP4.80
Rot. Bonds5

About 3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid

3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid (PubChem CID 95064015) has the molecular formula C26H26FN3O3 and a molecular weight of 447.51 g/mol. Its IUPAC name is 3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
PubChem CID95064015
Molecular FormulaC26H26FN3O3
Molecular Weight447.51 g/mol
Exact Mass447.20
IUPAC Name3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
SMILESCc1cccc(N2CCN(c3ccc(C(=O)O)cc3NC(=O)c3ccc(F)cc3)C[C@@H]2C)c1
InChIInChI=1S/C26H26FN3O3/c1-17-4-3-5-22(14-17)30-13-12-29(16-18(30)2)24-11-8-20(26(32)33)15-23(24)28-25(31)19-6-9-21(27)10-7-19/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,28,31)(H,32,33)/t18-/m0/s1
InChIKeyLTQGMMMVEGJBTI-SFHVURJKSA-N
XLogP4.80
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.51
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]-3-(propanoylamino)benzoic acid
CID 99768648
5-[(4-fluorobenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 98747636
5-[(4-methylbenzoyl)amino]-2-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92877321
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
5-[(4-fluorophenyl)sulfonylamino]-2-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid
CID 92887947
N-[5-fluoro-2-(3-methylpyrrolidin-1-yl)phenyl]-3-methylbenzamide
CID 167926200
4-[4-(2-fluorophenyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053855
3-[(4-fluorobenzoyl)amino]-4-morpholin-4-ylbenzoic acid
CID 53052897
3-[(4-methylbenzoyl)amino]-4-[(3R)-3-methylpiperidin-1-yl]benzoic acid
CID 95063995
3-[(4-methylbenzoyl)amino]-4-(4-methylpiperazin-1-yl)benzoic acid
CID 46285212

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid (CID 95064015) is 3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid is Cc1cccc(N2CCN(c3ccc(C(=O)O)cc3NC(=O)c3ccc(F)cc3)C[C@@H]2C)c1.
What is the InChIKey of 3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
The InChIKey is LTQGMMMVEGJBTI-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26FN3O3/c1-17-4-3-5-22(14-17)30-13-12-29(16-18(30)2)24-11-8-20(26(32)33)15-23(24)28-25(31)19-6-9-21(27)10-7-19/h3-11,14-15,18H,12-13,16H2,1-2H3,(H,28,31)(H,32,33)/t18-/m0/s1.
What are the key properties of 3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid?
3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid has a molecular weight of 447.51 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorobenzoyl)amino]-4-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 95064015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).