[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

C16H17F3N4O2 — CID 53192371

IUPAC[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCc1nc(C2CCN(C(=O)c3cccc(OC(F)(F)F)c3)CC2)n[nH]1
InChIInChI=1S/C16H17F3N4O2/c1-10-20-14(22-21-10)11-5-7-23(8-6-11)15(24)12-3-2-4-13(9-12)25-16(17,18)19/h2-4,9,11H,5-8H2,1H3,(H,20,21,22)
InChIKeyHRZIVHIUTOVZCP-UHFFFAOYSA-N
MW354.33 g/mol
LogP3.03
Rot. Bonds3

About [4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 53192371) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is [4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID53192371
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCc1nc(C2CCN(C(=O)c3cccc(OC(F)(F)F)c3)CC2)n[nH]1
InChIInChI=1S/C16H17F3N4O2/c1-10-20-14(22-21-10)11-5-7-23(8-6-11)15(24)12-3-2-4-13(9-12)25-16(17,18)19/h2-4,9,11H,5-8H2,1H3,(H,20,21,22)
InChIKeyHRZIVHIUTOVZCP-UHFFFAOYSA-N
XLogP3.03
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 53192371) is [4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is Cc1nc(C2CCN(C(=O)c3cccc(OC(F)(F)F)c3)CC2)n[nH]1.
What is the InChIKey of [4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is HRZIVHIUTOVZCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-10-20-14(22-21-10)11-5-7-23(8-6-11)15(24)12-3-2-4-13(9-12)25-16(17,18)19/h2-4,9,11H,5-8H2,1H3,(H,20,21,22).
What are the key properties of [4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 354.33 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 53192371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).