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

C26H27F4N3O3 — CID 70997611

IUPAC1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(-c3cccc(F)c3)no2)C1
InChIInChI=1S/C26H27F4N3O3/c1-25(2,3)13-22(34)33-14-18(16-7-9-21(10-8-16)35-26(28,29)30)11-19(15-33)24-31-23(32-36-24)17-5-4-6-20(27)12-17/h4-10,12,18-19H,11,13-15H2,1-3H3
InChIKeyJQLBYFYZJFWUIO-UHFFFAOYSA-N
MW505.51 g/mol
LogP6.31
Rot. Bonds5

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

1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 70997611) has the molecular formula C26H27F4N3O3 and a molecular weight of 505.51 g/mol. Its IUPAC name is 1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID70997611
Molecular FormulaC26H27F4N3O3
Molecular Weight505.51 g/mol
Exact Mass505.20
IUPAC Name1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(-c3cccc(F)c3)no2)C1
InChIInChI=1S/C26H27F4N3O3/c1-25(2,3)13-22(34)33-14-18(16-7-9-21(10-8-16)35-26(28,29)30)11-19(15-33)24-31-23(32-36-24)17-5-4-6-20(27)12-17/h4-10,12,18-19H,11,13-15H2,1-3H3
InChIKeyJQLBYFYZJFWUIO-UHFFFAOYSA-N
XLogP6.31
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.51
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[[1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidine-1-carbonyl]cyclopropyl]methyl]carbamic acid
CID 67084033
cyclopentyl-[(3S,5S)-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 42628916
[3-[3-(2,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-morpholin-4-ylmethanone
CID 58002255
tert-butyl 3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 66618671
1-[3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 70997619
(3-hydroxyazetidin-1-yl)-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002213
1-[(3S)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 95161118
1-[3-(3,4-dimethylphenyl)-5-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carbonyl]piperidine-4-carbonitrile
CID 58002619
2-ethyl-1-[(3R)-3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]butan-1-one
CID 52839769
1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 42760440
morpholin-4-yl-[3-(3-propyl-1,2,4-oxadiazol-5-yl)-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]methanone
CID 58002278
2-(4-fluorophenyl)-1-[3-[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]azetidin-1-yl]ethanone
CID 71784104

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 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) is 1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CC(c2ccc(OC(F)(F)F)cc2)CC(c2nc(-c3cccc(F)c3)no2)C1.
What is the InChIKey of 1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is JQLBYFYZJFWUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N3O3/c1-25(2,3)13-22(34)33-14-18(16-7-9-21(10-8-16)35-26(28,29)30)11-19(15-33)24-31-23(32-36-24)17-5-4-6-20(27)12-17/h4-10,12,18-19H,11,13-15H2,1-3H3.
What are the key properties of 1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one?
1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 505.51 g/mol, XLogP of 6.31, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-5-[4-(trifluoromethoxy)phenyl]piperidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 70997611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).