1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one

C23H28F3N3O2 — CID 70997619

IUPAC1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1
InChIInChI=1S/C23H28F3N3O2/c1-22(2,3)11-19(30)29-12-16(14-6-8-18(9-7-14)23(24,25)26)10-17(13-29)21-27-20(28-31-21)15-4-5-15/h6-9,15-17H,4-5,10-13H2,1-3H3
InChIKeyCAQBTDQJTVBHQE-UHFFFAOYSA-N
MW435.49 g/mol
LogP5.50
Rot. Bonds4

About 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one

1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 70997619) has the molecular formula C23H28F3N3O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID70997619
Molecular FormulaC23H28F3N3O2
Molecular Weight435.49 g/mol
Exact Mass435.21
IUPAC Name1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1
InChIInChI=1S/C23H28F3N3O2/c1-22(2,3)11-19(30)29-12-16(14-6-8-18(9-7-14)23(24,25)26)10-17(13-29)21-27-20(28-31-21)15-4-5-15/h6-9,15-17H,4-5,10-13H2,1-3H3
InChIKeyCAQBTDQJTVBHQE-UHFFFAOYSA-N
XLogP5.50
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.49
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 58002290
3-cyclopropyl-5-[5-[4-(1,1-difluoroethyl)phenyl]piperidin-3-yl]-1,2,4-oxadiazole
CID 173108613
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(2,2,2-trifluoroethyl)phenyl]piperidin-1-yl]-(1,1-dihydroxy-1,4-thiazinan-4-yl)methanone
CID 68761648
1-[3-[3-(1-methoxy-2-methylpropan-2-yl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 58002145
1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 70997611
(1,1-dioxo-1,4-thiazinan-4-yl)-[3-(3-ethoxy-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 58116471
[3-[5-(2-ethoxypropan-2-yl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002197
[3-[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002365
morpholin-4-yl-[3-[3-(oxetan-3-ylmethyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 58116508
[3-[3-(3-methoxypropyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58116518
[3-[5-(methylaminomethyl)-1,2,4-oxadiazol-3-yl]-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone;hydrochloride
CID 66755803
[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[3-methyl-4-(trifluoromethoxy)phenyl]piperidin-1-yl]-(4-hydroxypiperidin-1-yl)methanone
CID 58002657

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (CID 70997619) is 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CC(c2ccc(C(F)(F)F)cc2)CC(c2nc(C3CC3)no2)C1.
What is the InChIKey of 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is CAQBTDQJTVBHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O2/c1-22(2,3)11-19(30)29-12-16(14-6-8-18(9-7-14)23(24,25)26)10-17(13-29)21-27-20(28-31-21)15-4-5-15/h6-9,15-17H,4-5,10-13H2,1-3H3.
What are the key properties of 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 435.49 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 70997619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).