6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one

C24H17F3N2O3 — CID 176906800

IUPAC6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=C1c2ccccc2[C@H](Cc2ccccc2C(F)(F)F)N1Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C24H17F3N2O3/c25-24(26,27)18-8-4-1-5-15(18)12-20-16-6-2-3-7-17(16)22(30)29(20)13-14-9-10-19-21(11-14)32-23(31)28-19/h1-11,20H,12-13H2,(H,28,31)/t20-/m0/s1
InChIKeyVAJCTUUPRIOXSB-FQEVSTJZSA-N
MW438.41 g/mol
LogP5.08
Rot. Bonds4

About 6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one

6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (PubChem CID 176906800) has the molecular formula C24H17F3N2O3 and a molecular weight of 438.41 g/mol. Its IUPAC name is 6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
PubChem CID176906800
Molecular FormulaC24H17F3N2O3
Molecular Weight438.41 g/mol
Exact Mass438.12
IUPAC Name6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one
SMILESO=C1c2ccccc2[C@H](Cc2ccccc2C(F)(F)F)N1Cc1ccc2[nH]c(=O)oc2c1
InChIInChI=1S/C24H17F3N2O3/c25-24(26,27)18-8-4-1-5-15(18)12-20-16-6-2-3-7-17(16)22(30)29(20)13-14-9-10-19-21(11-14)32-23(31)28-19/h1-11,20H,12-13H2,(H,28,31)/t20-/m0/s1
InChIKeyVAJCTUUPRIOXSB-FQEVSTJZSA-N
XLogP5.08
TPSA66.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.41
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Emd 95885
CID 177328
Phthalimide, N-(3-(2-oxo-3-benzoxazolinyl)propyl)-
CID 210031
6-acetyl-3-[4-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1,3-benzoxazol-2-one
CID 59629991
N-[4-methyl-3-(7-morpholin-4-yl-2-oxo-3H-1,3-benzoxazol-5-yl)phenyl]-3-(trifluoromethyl)benzamide
CID 90445503
2-[2-(2-oxo-1,3-benzoxazol-3(2H)-yl)ethyl]-1H-isoindole-1,3(2H)-dione
CID 752257
2-[4-(2-Oxo-1,3-benzoxazol-3-yl)butyl]isoindole-1,3-dione
CID 2089189
N-(2-Ethoxyphenyl)-3-(4-fluorophenyl)-3-(1-oxo-2,3-dihydro-1H-isoindol-2-YL)propanamide
CID 16022524
3-methoxy-N-[(1S)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl]-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]benzamide
CID 44411656
[3,5-bis(trifluoromethyl)phenyl]methyl (1S,5R)-6-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 145953268
[3-cyano-5-(trifluoromethoxy)phenyl]methyl (1S,5R)-6-[[(2-oxo-3H-1,3-benzoxazole-6-carbonyl)amino]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 145955509
ethyl 4-[4-[(2-methoxyphenyl)carbamoyl]-3-oxo-1H-isoindol-2-yl]piperidine-1-carboxylate
CID 24792894
N-[4-[[3-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 57509740

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one (CID 176906800) is 6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is O=C1c2ccccc2[C@H](Cc2ccccc2C(F)(F)F)N1Cc1ccc2[nH]c(=O)oc2c1.
What is the InChIKey of 6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is VAJCTUUPRIOXSB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H17F3N2O3/c25-24(26,27)18-8-4-1-5-15(18)12-20-16-6-2-3-7-17(16)22(30)29(20)13-14-9-10-19-21(11-14)32-23(31)28-19/h1-11,20H,12-13H2,(H,28,31)/t20-/m0/s1.
What are the key properties of 6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one?
6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 438.41 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-1H-isoindol-2-yl]methyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 176906800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).