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

C28H21F3N4O3 — CID 140767376

IUPAC2-[(3S,4R)-1-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
SMILESO=C(c1ccccc1)N1C[C@@H](N2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H21F3N4O3/c29-28(30,31)27-32-24(33-38-27)19-11-12-20-14-35(26(37)21(20)13-19)23-16-34(25(36)18-9-5-2-6-10-18)15-22(23)17-7-3-1-4-8-17/h1-13,22-23H,14-16H2/t22-,23+/m0/s1
InChIKeyISCKUZPGLALHMT-XZOQPEGZSA-N
MW518.50 g/mol
LogP5.02
Rot. Bonds4

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

2-[(3S,4R)-1-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one (PubChem CID 140767376) has the molecular formula C28H21F3N4O3 and a molecular weight of 518.50 g/mol. Its IUPAC name is 2-[(3S,4R)-1-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(3S,4R)-1-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
PubChem CID140767376
Molecular FormulaC28H21F3N4O3
Molecular Weight518.50 g/mol
Exact Mass518.16
IUPAC Name2-[(3S,4R)-1-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
SMILESO=C(c1ccccc1)N1C[C@@H](N2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H21F3N4O3/c29-28(30,31)27-32-24(33-38-27)19-11-12-20-14-35(26(37)21(20)13-19)23-16-34(25(36)18-9-5-2-6-10-18)15-22(23)17-7-3-1-4-8-17/h1-13,22-23H,14-16H2/t22-,23+/m0/s1
InChIKeyISCKUZPGLALHMT-XZOQPEGZSA-N
XLogP5.02
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
[(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,N-dimethyl-3-[[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]methyl]benzamide
CID 134537777
phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone
CID 146461624
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
(6-bromo-3,4-dihydro-1H-isoquinolin-2-yl)-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 175729611
pyrrolidin-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 71230722
5-methyl-1-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]piperidine-3-carboxylic acid
CID 122118265
2-[1-(4-fluorophenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537714
azepan-1-yl-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 86777416
[4-(pyridine-2-carbonyl)piperazin-1-yl]-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methanone
CID 67325900

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-benzoyl-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-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one (CID 140767376) is 2-[(3S,4R)-1-benzoyl-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-benzoyl-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-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one is O=C(c1ccccc1)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-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
The InChIKey is ISCKUZPGLALHMT-XZOQPEGZSA-N. The full InChI is InChI=1S/C28H21F3N4O3/c29-28(30,31)27-32-24(33-38-27)19-11-12-20-14-35(26(37)21(20)13-19)23-16-34(25(36)18-9-5-2-6-10-18)15-22(23)17-7-3-1-4-8-17/h1-13,22-23H,14-16H2/t22-,23+/m0/s1.
What are the key properties of 2-[(3S,4R)-1-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one?
2-[(3S,4R)-1-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one has a molecular weight of 518.50 g/mol, XLogP of 5.02, 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-benzoyl-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 140767376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).