2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid

C29H34FN3O3 — CID 121469094

IUPAC2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3cc(F)ccc3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C29H34FN3O3/c1-18(2)16-33(17-19(3)4)27-13-8-21(25-15-22(30)9-12-24(25)28(34)35)14-26(27)32-29(36)31-23-10-6-20(5)7-11-23/h6-15,18-19H,16-17H2,1-5H3,(H,34,35)(H2,31,32,36)
InChIKeyCSTJGNZQJFOYSF-UHFFFAOYSA-N
MW491.61 g/mol
LogP7.26
Rot. Bonds9

About 2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid

2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid (PubChem CID 121469094) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
PubChem CID121469094
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC Name2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3cc(F)ccc3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1
InChIInChI=1S/C29H34FN3O3/c1-18(2)16-33(17-19(3)4)27-13-8-21(25-15-22(30)9-12-24(25)28(34)35)14-26(27)32-29(36)31-23-10-6-20(5)7-11-23/h6-15,18-19H,16-17H2,1-5H3,(H,34,35)(H2,31,32,36)
InChIKeyCSTJGNZQJFOYSF-UHFFFAOYSA-N
XLogP7.26
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 57.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469292
4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid
CID 161057927
2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121474490
1-[2-[bis(2-methylpropyl)amino]-5-(2-formyl-3-methylphenyl)phenyl]-3-(4-methylphenyl)urea
CID 144800454
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515
2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121339558
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[(4-fluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 118676125
2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid
CID 86764315
2-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]acetic acid
CID 130303088
1-[4-[bis(2-methylpropyl)amino]-3-[(2,4-difluorophenyl)carbamoylamino]phenyl]cyclopropane-1-carboxylic acid
CID 130303179
2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid
CID 121474570

Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid (CID 121469094) is 2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid is Cc1ccc(NC(=O)Nc2cc(-c3cc(F)ccc3C(=O)O)ccc2N(CC(C)C)CC(C)C)cc1.
What is the InChIKey of 2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The InChIKey is CSTJGNZQJFOYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-18(2)16-33(17-19(3)4)27-13-8-21(25-15-22(30)9-12-24(25)28(34)35)14-26(27)32-29(36)31-23-10-6-20(5)7-11-23/h6-15,18-19H,16-17H2,1-5H3,(H,34,35)(H2,31,32,36).
What are the key properties of 2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid has a molecular weight of 491.61 g/mol, XLogP of 7.26, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 121469094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).