N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C16H17F3N4O2 — CID 99776061

IUPACN-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NC[C@H]1CCCNC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)15-22-13(23-25-15)11-3-5-12(6-4-11)14(24)21-9-10-2-1-7-20-8-10/h3-6,10,20H,1-2,7-9H2,(H,21,24)/t10-/m0/s1
InChIKeyMCGSLAKNMNLLTQ-JTQLQIEISA-N
MW354.33 g/mol
LogP2.48
Rot. Bonds4

About N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 99776061) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID99776061
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC NameN-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NC[C@H]1CCCNC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C16H17F3N4O2/c17-16(18,19)15-22-13(23-25-15)11-3-5-12(6-4-11)14(24)21-9-10-2-1-7-20-8-10/h3-6,10,20H,1-2,7-9H2,(H,21,24)/t10-/m0/s1
InChIKeyMCGSLAKNMNLLTQ-JTQLQIEISA-N
XLogP2.48
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 99776061) is N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is O=C(NC[C@H]1CCCNC1)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is MCGSLAKNMNLLTQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17F3N4O2/c17-16(18,19)15-22-13(23-25-15)11-3-5-12(6-4-11)14(24)21-9-10-2-1-7-20-8-10/h3-6,10,20H,1-2,7-9H2,(H,21,24)/t10-/m0/s1.
What are the key properties of N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 354.33 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-piperidin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 99776061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).