5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide

C17H20F2N4O2 — CID 95727440

IUPAC5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESNC(=O)c1noc(CN2CCC[C@H](CCc3ccc(F)cc3F)C2)n1
InChIInChI=1S/C17H20F2N4O2/c18-13-6-5-12(14(19)8-13)4-3-11-2-1-7-23(9-11)10-15-21-17(16(20)24)22-25-15/h5-6,8,11H,1-4,7,9-10H2,(H2,20,24)/t11-/m1/s1
InChIKeyIZKDWXWAHKCNQZ-LLVKDONJSA-N
MW350.37 g/mol
LogP2.29
Rot. Bonds6

About 5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide

5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide (PubChem CID 95727440) has the molecular formula C17H20F2N4O2 and a molecular weight of 350.37 g/mol. Its IUPAC name is 5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
PubChem CID95727440
Molecular FormulaC17H20F2N4O2
Molecular Weight350.37 g/mol
Exact Mass350.16
IUPAC Name5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
SMILESNC(=O)c1noc(CN2CCC[C@H](CCc3ccc(F)cc3F)C2)n1
InChIInChI=1S/C17H20F2N4O2/c18-13-6-5-12(14(19)8-13)4-3-11-2-1-7-23(9-11)10-15-21-17(16(20)24)22-25-15/h5-6,8,11H,1-4,7,9-10H2,(H2,20,24)/t11-/m1/s1
InChIKeyIZKDWXWAHKCNQZ-LLVKDONJSA-N
XLogP2.29
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propanoic acid
CID 56906622
2-[1-[(2,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine
CID 63762828
5-[[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-methylfuran-2-carboxamide
CID 95707342
3-[2-(2,4-difluorophenyl)ethyl]-1-(1H-imidazol-5-ylmethyl)piperidine
CID 45249520
3-[2-(2,4-difluorophenyl)ethyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]piperidine
CID 45195941
N-methyl-5-[[(3R)-3-(2-phenylethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide
CID 95711517
1-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-hydroxyethanone
CID 95550338
2-[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]propane-1,3-diol
CID 95550680
[(3R)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 42415250
2-[[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-5-methoxy-1H-pyridin-4-one
CID 56906119
1-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56880670
3-[2-[3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]-2-oxoethyl]oxadiazol-3-ium-5-olate
CID 45222170

Frequently Asked Questions

What is the IUPAC name of 5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The IUPAC name of 5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide (CID 95727440) is 5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide.
What is the SMILES notation for 5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The canonical SMILES for 5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide is NC(=O)c1noc(CN2CCC[C@H](CCc3ccc(F)cc3F)C2)n1.
What is the InChIKey of 5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide?
The InChIKey is IZKDWXWAHKCNQZ-LLVKDONJSA-N. The full InChI is InChI=1S/C17H20F2N4O2/c18-13-6-5-12(14(19)8-13)4-3-11-2-1-7-23(9-11)10-15-21-17(16(20)24)22-25-15/h5-6,8,11H,1-4,7,9-10H2,(H2,20,24)/t11-/m1/s1.
What are the key properties of 5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide?
5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide has a molecular weight of 350.37 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3S)-3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-1,2,4-oxadiazole-3-carboxamide is sourced from PubChem (CID 95727440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).