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

C16H17F3N4O2 — CID 53192500

IUPAC[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCn1cnnc1C1CCN(C(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C16H17F3N4O2/c1-22-10-20-21-14(22)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
InChIKeyNZBRBPQGSAVJBH-UHFFFAOYSA-N
MW354.33 g/mol
LogP2.73
Rot. Bonds3

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

[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 53192500) has the molecular formula C16H17F3N4O2 and a molecular weight of 354.33 g/mol. Its IUPAC name is [4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID53192500
Molecular FormulaC16H17F3N4O2
Molecular Weight354.33 g/mol
Exact Mass354.13
IUPAC Name[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCn1cnnc1C1CCN(C(=O)c2cccc(OC(F)(F)F)c2)CC1
InChIInChI=1S/C16H17F3N4O2/c1-22-10-20-21-14(22)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
InChIKeyNZBRBPQGSAVJBH-UHFFFAOYSA-N
XLogP2.73
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 53192500) is [4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is Cn1cnnc1C1CCN(C(=O)c2cccc(OC(F)(F)F)c2)CC1.
What is the InChIKey of [4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is NZBRBPQGSAVJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N4O2/c1-22-10-20-21-14(22)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.
What are the key properties of [4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 354.33 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 53192500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).