3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid

C28H26F3N3O4 — CID 67306229

IUPAC3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
SMILESCCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2C1=O
InChIInChI=1S/C28H26F3N3O4/c1-3-16(2)24(26(36)37)34-15-19-8-7-18(13-23(19)25(34)35)17-9-11-21(12-10-17)32-27(38)33-22-6-4-5-20(14-22)28(29,30)31/h4-14,16,24H,3,15H2,1-2H3,(H,36,37)(H2,32,33,38)
InChIKeyAMHQRRRDQPXFKU-UHFFFAOYSA-N
MW525.53 g/mol
LogP6.47
Rot. Bonds7

About 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid

3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid (PubChem CID 67306229) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
PubChem CID67306229
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
SMILESCCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2C1=O
InChIInChI=1S/C28H26F3N3O4/c1-3-16(2)24(26(36)37)34-15-19-8-7-18(13-23(19)25(34)35)17-9-11-21(12-10-17)32-27(38)33-22-6-4-5-20(14-22)28(29,30)31/h4-14,16,24H,3,15H2,1-2H3,(H,36,37)(H2,32,33,38)
InChIKeyAMHQRRRDQPXFKU-UHFFFAOYSA-N
XLogP6.47
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic 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

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
4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306365
4-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 174674220
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307754
(2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid
CID 67307590
3-methyl-2-[3-oxo-5-[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307038
2-[5-[4-[(3,4-dimethylphenyl)carbamoylamino]-2-(trifluoromethyl)phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67307857
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67306329
(2S)-2-[5-[4-[(3-fluorobenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67306243
methyl (2S)-2-[5-[4-[(3,5-difluorophenyl)carbamoylamino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoate
CID 67305419
(2S)-2-[5-[4-[(2-ethoxybenzoyl)amino]phenyl]-3-oxo-1H-isoindol-2-yl]-3-methylbutanoic acid
CID 67308447

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid?
The IUPAC name of 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid (CID 67306229) is 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid?
The canonical SMILES for 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid is CCC(C)C(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2C1=O.
What is the InChIKey of 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid?
The InChIKey is AMHQRRRDQPXFKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-3-16(2)24(26(36)37)34-15-19-8-7-18(13-23(19)25(34)35)17-9-11-21(12-10-17)32-27(38)33-22-6-4-5-20(14-22)28(29,30)31/h4-14,16,24H,3,15H2,1-2H3,(H,36,37)(H2,32,33,38).
What are the key properties of 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid?
3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid has a molecular weight of 525.53 g/mol, XLogP of 6.47, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid is sourced from PubChem (CID 67306229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).