2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid

C29H34FN3O3 — CID 121474570

IUPAC2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid
SMILESCCC(CC)N(CC(C)C)c1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccccc1F
InChIInChI=1S/C29H34FN3O3/c1-5-21(6-2)33(18-19(3)4)27-16-15-20(22-11-7-8-12-23(22)28(34)35)17-26(27)32-29(36)31-25-14-10-9-13-24(25)30/h7-17,19,21H,5-6,18H2,1-4H3,(H,34,35)(H2,31,32,36)
InChIKeyRQMWRNFXBYOULU-UHFFFAOYSA-N
MW491.61 g/mol
LogP7.49
Rot. Bonds10

About 2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid

2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid (PubChem CID 121474570) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is 2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid
PubChem CID121474570
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC Name2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid
SMILESCCC(CC)N(CC(C)C)c1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccccc1F
InChIInChI=1S/C29H34FN3O3/c1-5-21(6-2)33(18-19(3)4)27-16-15-20(22-11-7-8-12-23(22)28(34)35)17-26(27)32-29(36)31-25-14-10-9-13-24(25)30/h7-17,19,21H,5-6,18H2,1-4H3,(H,34,35)(H2,31,32,36)
InChIKeyRQMWRNFXBYOULU-UHFFFAOYSA-N
XLogP7.49
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 57.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(2-fluorophenyl)carbamoylamino]phenyl]benzoic acid
CID 121469072
2-[2-methylpropyl(pentan-3-yl)amino]benzoic acid
CID 79483064
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
2-[4-[bis(2-methylpropyl)amino]-5-[(4-chloro-2-fluorophenyl)carbamoylamino]-2-fluorophenyl]benzoic acid
CID 121474541
2-[4-[3-methylpentan-3-yl(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]benzoic acid
CID 142383536
1-[(2R)-butan-2-yl]-3-(2-fluorophenyl)urea
CID 727758
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
1-[2-[2-methylpropyl(pentan-3-yl)amino]phenyl]ethanone
CID 79483626
3-[(2-fluorophenyl)carbamoylamino]-2-methylbenzoic acid
CID 62947575
2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469025
3-[bis(2-methylpropyl)amino]-N-(2-fluorophenyl)propanamide
CID 52675226
N-butan-2-yl-2-(2-fluoroanilino)propanamide
CID 43113405

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid?
The IUPAC name of 2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid (CID 121474570) is 2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid.
What is the SMILES notation for 2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid?
The canonical SMILES for 2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid is CCC(CC)N(CC(C)C)c1ccc(-c2ccccc2C(=O)O)cc1NC(=O)Nc1ccccc1F.
What is the InChIKey of 2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid?
The InChIKey is RQMWRNFXBYOULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O3/c1-5-21(6-2)33(18-19(3)4)27-16-15-20(22-11-7-8-12-23(22)28(34)35)17-26(27)32-29(36)31-25-14-10-9-13-24(25)30/h7-17,19,21H,5-6,18H2,1-4H3,(H,34,35)(H2,31,32,36).
What are the key properties of 2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid?
2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid has a molecular weight of 491.61 g/mol, XLogP of 7.49, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-fluorophenyl)carbamoylamino]-4-[2-methylpropyl(pentan-3-yl)amino]phenyl]benzoic acid is sourced from PubChem (CID 121474570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).