N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide

C25H24F3N5O3 — CID 140767370

IUPACN-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(N2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)C(c2ccccc2)C1
InChIInChI=1S/C25H24F3N5O3/c1-2-29-24(35)32-11-10-20(19(14-32)15-6-4-3-5-7-15)33-13-17-9-8-16(12-18(17)22(33)34)21-30-23(36-31-21)25(26,27)28/h3-9,12,19-20H,2,10-11,13-14H2,1H3,(H,29,35)
InChIKeyFYDFHWXZASUFPB-UHFFFAOYSA-N
MW499.49 g/mol
LogP4.30
Rot. Bonds4

About N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide

N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide (PubChem CID 140767370) has the molecular formula C25H24F3N5O3 and a molecular weight of 499.49 g/mol. Its IUPAC name is N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide.

Molecular Properties

Compound NameN-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide
PubChem CID140767370
Molecular FormulaC25H24F3N5O3
Molecular Weight499.49 g/mol
Exact Mass499.18
IUPAC NameN-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide
SMILESCCNC(=O)N1CCC(N2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)C(c2ccccc2)C1
InChIInChI=1S/C25H24F3N5O3/c1-2-29-24(35)32-11-10-20(19(14-32)15-6-4-3-5-7-15)33-13-17-9-8-16(12-18(17)22(33)34)21-30-23(36-31-21)25(26,27)28/h3-9,12,19-20H,2,10-11,13-14H2,1H3,(H,29,35)
InChIKeyFYDFHWXZASUFPB-UHFFFAOYSA-N
XLogP4.30
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
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
2-[(3S,4R)-1-(cyclopropanecarbonyl)-4-phenylpyrrolidin-3-yl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 126485416
[(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
methyl 2-[(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidin-4-yl]-3-oxo-1H-isoindole-5-carboxylate
CID 138598153
2-[1-(4-fluorophenyl)ethyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537714
2-benzyl-3,3-dimethyl-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]isoindol-1-one
CID 134537749
phenyl-[(3S)-3-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfanylpyrrolidin-1-yl]methanone
CID 146461624
2-[(2-methoxy-4-pyridinyl)methyl]-6-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-3H-isoindol-1-one
CID 134537709
N-(1-benzylpiperidin-4-yl)-2-fluoro-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 138489850
N-[[2-ethyl-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]methyl]propanamide
CID 135326209

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide?
The IUPAC name of N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide (CID 140767370) is N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide.
What is the SMILES notation for N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide?
The canonical SMILES for N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide is CCNC(=O)N1CCC(N2Cc3ccc(-c4noc(C(F)(F)F)n4)cc3C2=O)C(c2ccccc2)C1.
What is the InChIKey of N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide?
The InChIKey is FYDFHWXZASUFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5O3/c1-2-29-24(35)32-11-10-20(19(14-32)15-6-4-3-5-7-15)33-13-17-9-8-16(12-18(17)22(33)34)21-30-23(36-31-21)25(26,27)28/h3-9,12,19-20H,2,10-11,13-14H2,1H3,(H,29,35).
What are the key properties of N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide?
N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide has a molecular weight of 499.49 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-[3-oxo-5-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-1H-isoindol-2-yl]-3-phenylpiperidine-1-carboxamide is sourced from PubChem (CID 140767370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).