2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

C29H28F3N3O4 — CID 67307857

IUPAC2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)O)C(C)C)C4)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C29H28F3N3O4/c1-15(2)25(27(37)38)35-14-19-7-6-18(12-23(19)26(35)36)22-10-9-21(13-24(22)29(30,31)32)34-28(39)33-20-8-5-16(3)17(4)11-20/h5-13,15,25H,14H2,1-4H3,(H,37,38)(H2,33,34,39)
InChIKeyMRORQZYOPNMZSR-UHFFFAOYSA-N
MW539.55 g/mol
LogP6.70
Rot. Bonds6

About 2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid

2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (PubChem CID 67307857) has the molecular formula C29H28F3N3O4 and a molecular weight of 539.55 g/mol. Its IUPAC name is 2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
PubChem CID67307857
Molecular FormulaC29H28F3N3O4
Molecular Weight539.55 g/mol
Exact Mass539.20
IUPAC Name2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
SMILESCc1ccc(NC(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)O)C(C)C)C4)c(C(F)(F)F)c2)cc1C
InChIInChI=1S/C29H28F3N3O4/c1-15(2)25(27(37)38)35-14-19-7-6-18(12-23(19)26(35)36)22-10-9-21(13-24(22)29(30,31)32)34-28(39)33-20-8-5-16(3)17(4)11-20/h5-13,15,25H,14H2,1-4H3,(H,37,38)(H2,33,34,39)
InChIKeyMRORQZYOPNMZSR-UHFFFAOYSA-N
XLogP6.70
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.55
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-2-[5-[4-(naphthalene-2-carbonylamino)-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67307693
methyl 2-[5-[4-[(2-chlorophenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67306741
(2S)-2-[5-[4-[(4-fluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 53303121
3-methyl-2-[3-oxo-5-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307038
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307754
methyl (2S)-2-[5-[4-amino-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 123395973
2-[5-(4-amino-2-methylphenyl)-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306259
2-[5-[2-fluoro-4-[(4-phenylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 70975248
(2S)-3-methyl-2-[5-[4-[(4-methylbenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]butanoic acid
CID 67306962
3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306229
methyl (2R)-3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306227
methyl 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]butanoate
CID 67306234

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid (CID 67307857) is 2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is Cc1ccc(NC(=O)Nc2ccc(-c3ccc4c(c3)C(=O)N(C(C(=O)O)C(C)C)C4)c(C(F)(F)F)c2)cc1C.
What is the InChIKey of 2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
The InChIKey is MRORQZYOPNMZSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O4/c1-15(2)25(27(37)38)35-14-19-7-6-18(12-23(19)26(35)36)22-10-9-21(13-24(22)29(30,31)32)34-28(39)33-20-8-5-16(3)17(4)11-20/h5-13,15,25H,14H2,1-4H3,(H,37,38)(H2,33,34,39).
What are the key properties of 2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid?
2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid has a molecular weight of 539.55 g/mol, XLogP of 6.70, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid is sourced from PubChem (CID 67307857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).