[(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate

C17H15F3N4O5 — CID 175092692

IUPAC[(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate
SMILESNC(=O)O[C@H]1CCOC[C@H]1N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O
InChIInChI=1S/C17H15F3N4O5/c18-17(19,20)15-22-13(23-29-15)8-1-2-9-6-24(14(25)10(9)5-8)11-7-27-4-3-12(11)28-16(21)26/h1-2,5,11-12H,3-4,6-7H2,(H2,21,26)/t11-,12+/m1/s1
InChIKeyTWDZPUYCHGKYMZ-NEPJUHHUSA-N
MW412.32 g/mol
LogP1.96
Rot. Bonds3

About [(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate

[(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate (PubChem CID 175092692) has the molecular formula C17H15F3N4O5 and a molecular weight of 412.32 g/mol. Its IUPAC name is [(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate.

Molecular Properties

Compound Name[(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate
PubChem CID175092692
Molecular FormulaC17H15F3N4O5
Molecular Weight412.32 g/mol
Exact Mass412.10
IUPAC Name[(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate
SMILESNC(=O)O[C@H]1CCOC[C@H]1N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O
InChIInChI=1S/C17H15F3N4O5/c18-17(19,20)15-22-13(23-29-15)8-1-2-9-6-24(14(25)10(9)5-8)11-7-27-4-3-12(11)28-16(21)26/h1-2,5,11-12H,3-4,6-7H2,(H2,21,26)/t11-,12+/m1/s1
InChIKeyTWDZPUYCHGKYMZ-NEPJUHHUSA-N
XLogP1.96
TPSA120.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(3S,4R)-1-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 140767376
2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 126485416
N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide
CID 140767370
N-[(1R,2R)-1-methyl-2-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide
CID 140767346
N-methyl-N-(oxolan-3-yl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 126811766
2-[1-(4-fluorophenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537714
[(1R,2R)-2-[5-(hydrazinecarbonyl)-3-oxo-1H-isoindol-2-yl]cyclohexyl] carbamate
CID 175009688
N,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide
CID 134537777
2-[(1S)-1-(4-fluoro-2-methoxyphenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537759
2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537709
[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl] morpholine-4-carboxylate
CID 129295205
2-(4-ethynylphenyl)-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 175729542

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate?
The IUPAC name of [(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate (CID 175092692) is [(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate.
What is the SMILES notation for [(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate?
The canonical SMILES for [(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate is NC(=O)O[C@H]1CCOC[C@H]1N1Cc2ccc(-c3noc(C(F)(F)F)n3)cc2C1=O.
What is the InChIKey of [(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate?
The InChIKey is TWDZPUYCHGKYMZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C17H15F3N4O5/c18-17(19,20)15-22-13(23-29-15)8-1-2-9-6-24(14(25)10(9)5-8)11-7-27-4-3-12(11)28-16(21)26/h1-2,5,11-12H,3-4,6-7H2,(H2,21,26)/t11-,12+/m1/s1.
What are the key properties of [(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate?
[(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate has a molecular weight of 412.32 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate is sourced from PubChem (CID 175092692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).