2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid

C31H25ClF4N2O4 — CID 121339558

IUPAC2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3cc(F)ccc3C(=O)O)ccc2OC(CCC(F)(F)F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H25ClF4N2O4/c1-18-2-10-23(11-3-18)37-30(41)38-26-16-20(25-17-22(33)9-12-24(25)29(39)40)6-13-28(26)42-27(14-15-31(34,35)36)19-4-7-21(32)8-5-19/h2-13,16-17,27H,14-15H2,1H3,(H,39,40)(H2,37,38,41)
InChIKeyNLRVVSDZOBSKDT-UHFFFAOYSA-N
MW601.00 g/mol
LogP9.26
Rot. Bonds9

About 2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid

2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid (PubChem CID 121339558) has the molecular formula C31H25ClF4N2O4 and a molecular weight of 601.00 g/mol. Its IUPAC name is 2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
PubChem CID121339558
Molecular FormulaC31H25ClF4N2O4
Molecular Weight601.00 g/mol
Exact Mass600.14
IUPAC Name2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3cc(F)ccc3C(=O)O)ccc2OC(CCC(F)(F)F)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C31H25ClF4N2O4/c1-18-2-10-23(11-3-18)37-30(41)38-26-16-20(25-17-22(33)9-12-24(25)29(39)40)6-13-28(26)42-27(14-15-31(34,35)36)19-4-7-21(32)8-5-19/h2-13,16-17,27H,14-15H2,1H3,(H,39,40)(H2,37,38,41)
InChIKeyNLRVVSDZOBSKDT-UHFFFAOYSA-N
XLogP9.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.00
LogP ≤ 59.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid with MolForge

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Related Compounds

1-[2-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121339559
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
2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469292
2-chloro-4-[3-[(4-methylphenyl)carbamoylamino]-4-[2-(trifluoromethyl)phenoxy]phenyl]benzoic acid
CID 121332644
2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid
CID 86764315
1-[2-[1-(2-chlorophenyl)butoxy]-5-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-3-(4-methylphenyl)urea
CID 121339560
1-(4-chlorophenyl)-3-(2-fluoro-5-methylphenyl)urea
CID 742689
2-[4-(2,2-dimethylpentan-3-ylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469025
1-(4-fluoro-2-iodophenyl)-3-(4-methylphenyl)urea
CID 79766973
1-(4-chlorophenyl)-3-(4-fluoro-2-iodophenyl)urea
CID 79766072
4-chloro-2-(3-chloro-4-fluorophenyl)benzoic acid
CID 53226934

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid (CID 121339558) is 2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid is Cc1ccc(NC(=O)Nc2cc(-c3cc(F)ccc3C(=O)O)ccc2OC(CCC(F)(F)F)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The InChIKey is NLRVVSDZOBSKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25ClF4N2O4/c1-18-2-10-23(11-3-18)37-30(41)38-26-16-20(25-17-22(33)9-12-24(25)29(39)40)6-13-28(26)42-27(14-15-31(34,35)36)19-4-7-21(32)8-5-19/h2-13,16-17,27H,14-15H2,1H3,(H,39,40)(H2,37,38,41).
What are the key properties of 2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid has a molecular weight of 601.00 g/mol, XLogP of 9.26, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 121339558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).