2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one

C25H21F3N4O3 — CID 126485416

IUPAC2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
SMILESO=C(C1CC1)N1C[C@@H](N2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H21F3N4O3/c26-25(27,28)24-29-21(30-35-24)16-8-9-17-11-32(23(34)18(17)10-16)20-13-31(22(33)15-6-7-15)12-19(20)14-4-2-1-3-5-14/h1-5,8-10,15,19-20H,6-7,11-13H2/t19-,20+/m0/s1
InChIKeyOYOXIVICJOEEPV-VQTJNVASSA-N
MW482.46 g/mol
LogP4.12
Rot. Bonds4

About 2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one

2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one (PubChem CID 126485416) has the molecular formula C25H21F3N4O3 and a molecular weight of 482.46 g/mol. Its IUPAC name is 2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
PubChem CID126485416
Molecular FormulaC25H21F3N4O3
Molecular Weight482.46 g/mol
Exact Mass482.16
IUPAC Name2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
SMILESO=C(C1CC1)N1C[C@@H](N2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H21F3N4O3/c26-25(27,28)24-29-21(30-35-24)16-8-9-17-11-32(23(34)18(17)10-16)20-13-31(22(33)15-6-7-15)12-19(20)14-4-2-1-3-5-14/h1-5,8-10,15,19-20H,6-7,11-13H2/t19-,20+/m0/s1
InChIKeyOYOXIVICJOEEPV-VQTJNVASSA-N
XLogP4.12
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.46
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide
CID 140767370
[(3R,4S)-3-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]oxan-4-yl] carbamate
CID 175092692
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,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide
CID 134537777
2-[1-(4-fluorophenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537714
5-(2-cyclopropyl-3-oxo-1H-isoindol-5-yl)-1,2-oxazole-3-carboxylic acid
CID 117457565
methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate
CID 138598153
2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537709
phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone
CID 146461624
cyclobutyl-[4-[5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]methanone
CID 90491592
2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one
CID 134537749

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one (CID 126485416) is 2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one is O=C(C1CC1)N1C[C@@H](N2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)[C@H](c2ccccc2)C1.
What is the InChIKey of 2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The InChIKey is OYOXIVICJOEEPV-VQTJNVASSA-N. The full InChI is InChI=1S/C25H21F3N4O3/c26-25(27,28)24-29-21(30-35-24)16-8-9-17-11-32(23(34)18(17)10-16)20-13-31(22(33)15-6-7-15)12-19(20)14-4-2-1-3-5-14/h1-5,8-10,15,19-20H,6-7,11-13H2/t19-,20+/m0/s1.
What are the key properties of 2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one has a molecular weight of 482.46 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 126485416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).