2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid

C31H30FN3O3 — CID 121469292

IUPAC2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
SMILESCCCN(Cc1ccccc1)c1ccc(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C31H30FN3O3/c1-3-17-35(20-22-7-5-4-6-8-22)29-16-11-23(27-19-24(32)12-15-26(27)30(36)37)18-28(29)34-31(38)33-25-13-9-21(2)10-14-25/h4-16,18-19H,3,17,20H2,1-2H3,(H,36,37)(H2,33,34,38)
InChIKeyZDEFSAGWIGMCMN-UHFFFAOYSA-N
MW511.60 g/mol
LogP7.56
Rot. Bonds9

About 2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid

2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid (PubChem CID 121469292) has the molecular formula C31H30FN3O3 and a molecular weight of 511.60 g/mol. Its IUPAC name is 2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
PubChem CID121469292
Molecular FormulaC31H30FN3O3
Molecular Weight511.60 g/mol
Exact Mass511.23
IUPAC Name2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
SMILESCCCN(Cc1ccccc1)c1ccc(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1
InChIInChI=1S/C31H30FN3O3/c1-3-17-35(20-22-7-5-4-6-8-22)29-16-11-23(27-19-24(32)12-15-26(27)30(36)37)18-28(29)34-31(38)33-25-13-9-21(2)10-14-25/h4-16,18-19H,3,17,20H2,1-2H3,(H,36,37)(H2,33,34,38)
InChIKeyZDEFSAGWIGMCMN-UHFFFAOYSA-N
XLogP7.56
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 57.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121474490
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid
CID 161057927
2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid
CID 121469256
2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid
CID 86764315
2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121339558
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
2-[6-[cyclohexyl(propyl)amino]-4-[(4-methylphenyl)carbamoylamino]-2-pyridinyl]-4-fluorobenzoic acid
CID 146310695
2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469025
2-[3-butyl-5-[[2-(4-methylphenyl)acetyl]amino]-4-phenylmethoxyphenyl]-4-fluorobenzoic acid
CID 159008911
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515
2-(N-benzylanilino)-N-(4-methylphenyl)acetamide
CID 109007221

Frequently Asked Questions

What is the IUPAC name of 2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid (CID 121469292) is 2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid is CCCN(Cc1ccccc1)c1ccc(-c2cc(F)ccc2C(=O)O)cc1NC(=O)Nc1ccc(C)cc1.
What is the InChIKey of 2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The InChIKey is ZDEFSAGWIGMCMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30FN3O3/c1-3-17-35(20-22-7-5-4-6-8-22)29-16-11-23(27-19-24(32)12-15-26(27)30(36)37)18-28(29)34-31(38)33-25-13-9-21(2)10-14-25/h4-16,18-19H,3,17,20H2,1-2H3,(H,36,37)(H2,33,34,38).
What are the key properties of 2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid has a molecular weight of 511.60 g/mol, XLogP of 7.56, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 121469292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).