(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C22H20F4N4O2 — CID 99992437

IUPAC(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1
InChIInChI=1S/C22H20F4N4O2/c23-18-6-2-1-5-17(18)20-28-19(32-29-20)12-14-4-3-11-30(13-14)21(31)27-16-9-7-15(8-10-16)22(24,25)26/h1-2,5-10,14H,3-4,11-13H2,(H,27,31)/t14-/m0/s1
InChIKeyBCNINVZLGVLCSR-AWEZNQCLSA-N
MW448.42 g/mol
LogP5.38
Rot. Bonds4

About (3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 99992437) has the molecular formula C22H20F4N4O2 and a molecular weight of 448.42 g/mol. Its IUPAC name is (3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID99992437
Molecular FormulaC22H20F4N4O2
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC Name(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1
InChIInChI=1S/C22H20F4N4O2/c23-18-6-2-1-5-17(18)20-28-19(32-29-20)12-14-4-3-11-30(13-14)21(31)27-16-9-7-15(8-10-16)22(24,25)26/h1-2,5-10,14H,3-4,11-13H2,(H,27,31)/t14-/m0/s1
InChIKeyBCNINVZLGVLCSR-AWEZNQCLSA-N
XLogP5.38
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.42
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(2-methylphenyl)piperidine-1-carboxamide
CID 99992448
N-cyclopentyl-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carboxamide
CID 90641345
3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(3-methoxyphenyl)piperidine-1-carboxamide
CID 90641316
[(3R)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 99992213
2-cyclopentyl-1-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 90641150
[(3R)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 99992117
3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]piperidine-1-carboxamide
CID 90641335
4-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]benzonitrile
CID 90641233
(2,5-dimethylfuran-3-yl)-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 90641217
3-[(3R)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 99992157
2-(4-fluorophenoxy)-1-[3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 90641193
1,3-benzothiazol-2-yl-[(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]methanone
CID 99992275

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of (3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 99992437) is (3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for (3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for (3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(Nc1ccc(C(F)(F)F)cc1)N1CCC[C@@H](Cc2nc(-c3ccccc3F)no2)C1.
What is the InChIKey of (3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is BCNINVZLGVLCSR-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H20F4N4O2/c23-18-6-2-1-5-17(18)20-28-19(32-29-20)12-14-4-3-11-30(13-14)21(31)27-16-9-7-15(8-10-16)22(24,25)26/h1-2,5-10,14H,3-4,11-13H2,(H,27,31)/t14-/m0/s1.
What are the key properties of (3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
(3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 448.42 g/mol, XLogP of 5.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 99992437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).