(1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone

C16H21F3N6O — CID 126827136

IUPAC(1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
SMILESCC(C)(C)n1cc(C(=O)N2CCC(n3ccc(C(F)(F)F)n3)CC2)nn1
InChIInChI=1S/C16H21F3N6O/c1-15(2,3)25-10-12(20-22-25)14(26)23-7-4-11(5-8-23)24-9-6-13(21-24)16(17,18)19/h6,9-11H,4-5,7-8H2,1-3H3
InChIKeyWWNPEGBCLQEUTF-UHFFFAOYSA-N
MW370.38 g/mol
LogP2.73
Rot. Bonds2

About (1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone

(1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone (PubChem CID 126827136) has the molecular formula C16H21F3N6O and a molecular weight of 370.38 g/mol. Its IUPAC name is (1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
PubChem CID126827136
Molecular FormulaC16H21F3N6O
Molecular Weight370.38 g/mol
Exact Mass370.17
IUPAC Name(1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
SMILESCC(C)(C)n1cc(C(=O)N2CCC(n3ccc(C(F)(F)F)n3)CC2)nn1
InChIInChI=1S/C16H21F3N6O/c1-15(2,3)25-10-12(20-22-25)14(26)23-7-4-11(5-8-23)24-9-6-13(21-24)16(17,18)19/h6,9-11H,4-5,7-8H2,1-3H3
InChIKeyWWNPEGBCLQEUTF-UHFFFAOYSA-N
XLogP2.73
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone (CID 126827136) is (1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone is CC(C)(C)n1cc(C(=O)N2CCC(n3ccc(C(F)(F)F)n3)CC2)nn1.
What is the InChIKey of (1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is WWNPEGBCLQEUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N6O/c1-15(2,3)25-10-12(20-22-25)14(26)23-7-4-11(5-8-23)24-9-6-13(21-24)16(17,18)19/h6,9-11H,4-5,7-8H2,1-3H3.
What are the key properties of (1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
(1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 370.38 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butyltriazol-4-yl)-[4-[3-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 126827136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).