2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid

C33H33ClFN3O4 — CID 121474490

IUPAC2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3cc(F)ccc3C(=O)O)ccc2N(CCC(C)(C)O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H33ClFN3O4/c1-21-4-12-26(13-5-21)36-32(41)37-29-18-23(28-19-25(35)11-14-27(28)31(39)40)8-15-30(29)38(17-16-33(2,3)42)20-22-6-9-24(34)10-7-22/h4-15,18-19,42H,16-17,20H2,1-3H3,(H,39,40)(H2,36,37,41)
InChIKeyGFLPRKWGXUQPKC-UHFFFAOYSA-N
MW590.10 g/mol
LogP7.96
Rot. Bonds10

About 2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid

2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid (PubChem CID 121474490) has the molecular formula C33H33ClFN3O4 and a molecular weight of 590.10 g/mol. Its IUPAC name is 2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
PubChem CID121474490
Molecular FormulaC33H33ClFN3O4
Molecular Weight590.10 g/mol
Exact Mass589.21
IUPAC Name2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
SMILESCc1ccc(NC(=O)Nc2cc(-c3cc(F)ccc3C(=O)O)ccc2N(CCC(C)(C)O)Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C33H33ClFN3O4/c1-21-4-12-26(13-5-21)36-32(41)37-29-18-23(28-19-25(35)11-14-27(28)31(39)40)8-15-30(29)38(17-16-33(2,3)42)20-22-6-9-24(34)10-7-22/h4-15,18-19,42H,16-17,20H2,1-3H3,(H,39,40)(H2,36,37,41)
InChIKeyGFLPRKWGXUQPKC-UHFFFAOYSA-N
XLogP7.96
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.10
LogP ≤ 57.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[benzyl(propyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469292
2-[4-[bis(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121469094
2-[4-[1-(4-chlorophenyl)-4,4,4-trifluorobutoxy]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid
CID 121339558
4-fluoro-2-[3-[[2-(4-methylphenyl)acetyl]amino]-4-[2-methylpropyl(prop-2-ynyl)amino]phenyl]benzoic acid
CID 161057927
2-[3-[(E)-but-2-enyl]-5-[(4-methylphenyl)carbamoylamino]-4-propoxyphenyl]-4-fluorobenzoic acid
CID 86764315
2-[4-(dibutylamino)-3-[(4-methylphenyl)carbamoylamino]phenyl]thiophene-3-carboxylic acid
CID 121469256
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
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-(quinoxalin-6-ylcarbamoylamino)phenyl]-4-fluorobenzoic acid
CID 121474515
2-fluoro-4-(5-fluoro-2-methylphenyl)benzoic acid
CID 53211117
2-[4-[cyclobutyl(2-methylpropyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]benzoic acid
CID 121469257
5-[(4-chlorophenyl)carbamoylamino]-2-fluorobenzoic acid
CID 60827610

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The IUPAC name of 2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid (CID 121474490) is 2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The canonical SMILES for 2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid is Cc1ccc(NC(=O)Nc2cc(-c3cc(F)ccc3C(=O)O)ccc2N(CCC(C)(C)O)Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
The InChIKey is GFLPRKWGXUQPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClFN3O4/c1-21-4-12-26(13-5-21)36-32(41)37-29-18-23(28-19-25(35)11-14-27(28)31(39)40)8-15-30(29)38(17-16-33(2,3)42)20-22-6-9-24(34)10-7-22/h4-15,18-19,42H,16-17,20H2,1-3H3,(H,39,40)(H2,36,37,41).
What are the key properties of 2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid?
2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid has a molecular weight of 590.10 g/mol, XLogP of 7.96, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-chlorophenyl)methyl-(3-hydroxy-3-methylbutyl)amino]-3-[(4-methylphenyl)carbamoylamino]phenyl]-4-fluorobenzoic acid is sourced from PubChem (CID 121474490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).