(2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid

C30H22F3N3O4 — CID 67307590

IUPAC(2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid
SMILESO=C(Nc1ccc(-c2ccc3c(c2)CN([C@H](C(=O)O)c2ccccc2)C3=O)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H22F3N3O4/c31-30(32,33)22-7-4-8-24(16-22)35-29(40)34-23-12-9-18(10-13-23)20-11-14-25-21(15-20)17-36(27(25)37)26(28(38)39)19-5-2-1-3-6-19/h1-16,26H,17H2,(H,38,39)(H2,34,35,40)/t26-/m0/s1
InChIKeyKPZUQXJECLLTFY-SANMLTNESA-N
MW545.52 g/mol
LogP6.80
Rot. Bonds6

About (2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid

(2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid (PubChem CID 67307590) has the molecular formula C30H22F3N3O4 and a molecular weight of 545.52 g/mol. Its IUPAC name is (2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid.

Molecular Properties

Compound Name(2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid
PubChem CID67307590
Molecular FormulaC30H22F3N3O4
Molecular Weight545.52 g/mol
Exact Mass545.16
IUPAC Name(2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid
SMILESO=C(Nc1ccc(-c2ccc3c(c2)CN([C@H](C(=O)O)c2ccccc2)C3=O)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H22F3N3O4/c31-30(32,33)22-7-4-8-24(16-22)35-29(40)34-23-12-9-18(10-13-23)20-11-14-25-21(15-20)17-36(27(25)37)26(28(38)39)19-5-2-1-3-6-19/h1-16,26H,17H2,(H,38,39)(H2,34,35,40)/t26-/m0/s1
InChIKeyKPZUQXJECLLTFY-SANMLTNESA-N
XLogP6.80
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.52
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[3-oxo-5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]pentanoic acid
CID 67306365
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
2-[(2S)-2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetic acid
CID 71080439
2-[[2-[1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydro-2H-naphthalen-2-yl]acetyl]amino]acetic acid
CID 118467805
4-methyl-2-(3-oxo-1H-isoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]pentanamide
CID 20905699
1-[2-(2-methylpropyl)-1,3-dioxoisoindol-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108872431
N-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]benzamide
CID 130471222
1-(4-benzoylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 134095686
ethyl 2-[2-ethyl-1-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-3,4-dihydronaphthalen-2-yl]acetate
CID 71063109

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid?
The IUPAC name of (2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid (CID 67307590) is (2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid.
What is the SMILES notation for (2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid?
The canonical SMILES for (2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid is O=C(Nc1ccc(-c2ccc3c(c2)CN([C@H](C(=O)O)c2ccccc2)C3=O)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of (2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid?
The InChIKey is KPZUQXJECLLTFY-SANMLTNESA-N. The full InChI is InChI=1S/C30H22F3N3O4/c31-30(32,33)22-7-4-8-24(16-22)35-29(40)34-23-12-9-18(10-13-23)20-11-14-25-21(15-20)17-36(27(25)37)26(28(38)39)19-5-2-1-3-6-19/h1-16,26H,17H2,(H,38,39)(H2,34,35,40)/t26-/m0/s1.
What are the key properties of (2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid?
(2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid has a molecular weight of 545.52 g/mol, XLogP of 6.80, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-oxo-6-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1H-isoindol-2-yl]-2-phenylacetic acid is sourced from PubChem (CID 67307590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).