1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

C16H21F3N6O2 — CID 166099554

IUPAC1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1CCCN(c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)C1
InChIInChI=1S/C16H21F3N6O2/c1-9-5-4-6-25(8-9)15-21-14(27-23-15)10(2)20-13(26)11-7-12(16(17,18)19)22-24(11)3/h7,9-10H,4-6,8H2,1-3H3,(H,20,26)/t9?,10-/m0/s1
InChIKeyZSPLXGGNRMDTKF-AXDSSHIGSA-N
MW386.38 g/mol
LogP2.55
Rot. Bonds4

About 1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide

1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 166099554) has the molecular formula C16H21F3N6O2 and a molecular weight of 386.38 g/mol. Its IUPAC name is 1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID166099554
Molecular FormulaC16H21F3N6O2
Molecular Weight386.38 g/mol
Exact Mass386.17
IUPAC Name1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCC1CCCN(c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)C1
InChIInChI=1S/C16H21F3N6O2/c1-9-5-4-6-25(8-9)15-21-14(27-23-15)10(2)20-13(26)11-7-12(16(17,18)19)22-24(11)3/h7,9-10H,4-6,8H2,1-3H3,(H,20,26)/t9?,10-/m0/s1
InChIKeyZSPLXGGNRMDTKF-AXDSSHIGSA-N
XLogP2.55
TPSA89.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 166099554) is 1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is CC1CCCN(c2noc([C@H](C)NC(=O)c3cc(C(F)(F)F)nn3C)n2)C1.
What is the InChIKey of 1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is ZSPLXGGNRMDTKF-AXDSSHIGSA-N. The full InChI is InChI=1S/C16H21F3N6O2/c1-9-5-4-6-25(8-9)15-21-14(27-23-15)10(2)20-13(26)11-7-12(16(17,18)19)22-24(11)3/h7,9-10H,4-6,8H2,1-3H3,(H,20,26)/t9?,10-/m0/s1.
What are the key properties of 1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide?
1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 386.38 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(1S)-1-[3-(3-methylpiperidin-1-yl)-1,2,4-oxadiazol-5-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 166099554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).