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

C22H19F3N4O4 — CID 121069705

IUPAC3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIInChI=1S/C22H19F3N4O4/c23-22(24,25)15-4-1-5-16(10-15)26-21(30)29-8-2-3-14(11-29)20-28-27-19(33-20)13-6-7-17-18(9-13)32-12-31-17/h1,4-7,9-10,14H,2-3,8,11-12H2,(H,26,30)
InChIKeyNAWGKYPDCIRCGF-UHFFFAOYSA-N
MW460.41 g/mol
LogP4.90
Rot. Bonds3

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

3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 121069705) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID121069705
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1cccc(C(F)(F)F)c1)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1
InChIInChI=1S/C22H19F3N4O4/c23-22(24,25)15-4-1-5-16(10-15)26-21(30)29-8-2-3-14(11-29)20-28-27-19(33-20)13-6-7-17-18(9-13)32-12-31-17/h1,4-7,9-10,14H,2-3,8,11-12H2,(H,26,30)
InChIKeyNAWGKYPDCIRCGF-UHFFFAOYSA-N
XLogP4.90
TPSA89.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(3-methylphenyl)piperidine-1-carboxamide
CID 51696702
(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 51696692
3-(1,3-benzodioxol-5-ylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 45232169
N-(4-tert-butylphenyl)-3-[5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
CID 121069721
N-(3-chlorophenyl)-3-[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]piperidine-1-carboxamide
CID 121069742
1-[(3S)-3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-3-methylbutan-1-one
CID 51895990
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 121068958
1-[4-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 121068948
[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone
CID 121069044
1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-phenoxypropan-1-one
CID 121068995
1-N-[3-(trifluoromethyl)phenyl]piperidine-1,3-dicarboxamide
CID 5297464
1-[3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]piperidin-1-yl]-2-(4-nitrophenyl)ethanone
CID 121069011

Frequently Asked Questions

What is the IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 121069705) is 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is O=C(Nc1cccc(C(F)(F)F)c1)N1CCCC(c2nnc(-c3ccc4c(c3)OCO4)o2)C1.
What is the InChIKey of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is NAWGKYPDCIRCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c23-22(24,25)15-4-1-5-16(10-15)26-21(30)29-8-2-3-14(11-29)20-28-27-19(33-20)13-6-7-17-18(9-13)32-12-31-17/h1,4-7,9-10,14H,2-3,8,11-12H2,(H,26,30).
What are the key properties of 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 460.41 g/mol, XLogP of 4.90, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 121069705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).