4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine

C20H28F3N5 — CID 3229129

IUPAC4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCCC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N1CCC(C)CC1
InChIInChI=1S/C20H28F3N5/c1-5-19(3,4)28-18(24-25-26-28)17(27-12-10-14(2)11-13-27)15-6-8-16(9-7-15)20(21,22)23/h6-9,14,17H,5,10-13H2,1-4H3
InChIKeyZKPSGLKOQQXDIO-UHFFFAOYSA-N
MW395.47 g/mol
LogP4.66
Rot. Bonds5

About 4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine

4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 3229129) has the molecular formula C20H28F3N5 and a molecular weight of 395.47 g/mol. Its IUPAC name is 4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID3229129
Molecular FormulaC20H28F3N5
Molecular Weight395.47 g/mol
Exact Mass395.23
IUPAC Name4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESCCC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N1CCC(C)CC1
InChIInChI=1S/C20H28F3N5/c1-5-19(3,4)28-18(24-25-26-28)17(27-12-10-14(2)11-13-27)15-6-8-16(9-7-15)20(21,22)23/h6-9,14,17H,5,10-13H2,1-4H3
InChIKeyZKPSGLKOQQXDIO-UHFFFAOYSA-N
XLogP4.66
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine (CID 3229129) is 4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine is CCC(C)(C)n1nnnc1C(c1ccc(C(F)(F)F)cc1)N1CCC(C)CC1.
What is the InChIKey of 4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is ZKPSGLKOQQXDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28F3N5/c1-5-19(3,4)28-18(24-25-26-28)17(27-12-10-14(2)11-13-27)15-6-8-16(9-7-15)20(21,22)23/h6-9,14,17H,5,10-13H2,1-4H3.
What are the key properties of 4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine?
4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 395.47 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-[4-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 3229129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).