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

C28H26F3N3O4 — CID 67306365

IUPAC4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
SMILESCC(C)CC(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2C1=O
InChIInChI=1S/C28H26F3N3O4/c1-16(2)12-24(26(36)37)34-15-19-7-6-18(13-23(19)25(34)35)17-8-10-21(11-9-17)32-27(38)33-22-5-3-4-20(14-22)28(29,30)31/h3-11,13-14,16,24H,12,15H2,1-2H3,(H,36,37)(H2,32,33,38)
InChIKeyXPNAPAIDMUEBFI-UHFFFAOYSA-N
MW525.53 g/mol
LogP6.47
Rot. Bonds7

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

4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid (PubChem CID 67306365) has the molecular formula C28H26F3N3O4 and a molecular weight of 525.53 g/mol. Its IUPAC name is 4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
PubChem CID67306365
Molecular FormulaC28H26F3N3O4
Molecular Weight525.53 g/mol
Exact Mass525.19
IUPAC Name4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
SMILESCC(C)CC(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2C1=O
InChIInChI=1S/C28H26F3N3O4/c1-16(2)12-24(26(36)37)34-15-19-7-6-18(13-23(19)25(34)35)17-8-10-21(11-9-17)32-27(38)33-22-5-3-4-20(14-22)28(29,30)31/h3-11,13-14,16,24H,12,15H2,1-2H3,(H,36,37)(H2,32,33,38)
InChIKeyXPNAPAIDMUEBFI-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

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Related Compounds

3-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306229
4-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 174674220
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-1H-isoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 20905699
(2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid
CID 67307590
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108872431
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307754
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-[[2-(trifluoromethyl)benzoyl]amino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67307038
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
3-methyl-2-[3-oxo-5-[4-[[4-(trifluoromethyl)phenyl]sulfonylamino]phenyl]-1H-isoindol-2-yl]butanoic acid
CID 67306329

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid (CID 67306365) is 4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid is CC(C)CC(C(=O)O)N1Cc2ccc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)cc2C1=O.
What is the InChIKey of 4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid?
The InChIKey is XPNAPAIDMUEBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O4/c1-16(2)12-24(26(36)37)34-15-19-7-6-18(13-23(19)25(34)35)17-8-10-21(11-9-17)32-27(38)33-22-5-3-4-20(14-22)28(29,30)31/h3-11,13-14,16,24H,12,15H2,1-2H3,(H,36,37)(H2,32,33,38).
What are the key properties of 4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid?
4-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 4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid is sourced from PubChem (CID 67306365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).