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

C18H21F3N4O3 — CID 91914684

IUPAC[4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESCOCCc1nncn1C1CCN(C(=O)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C18H21F3N4O3/c1-27-11-8-16-23-22-12-25(16)13-6-9-24(10-7-13)17(26)14-4-2-3-5-15(14)28-18(19,20)21/h2-5,12-13H,6-11H2,1H3
InChIKeyWDBRUVYLYSNXQM-UHFFFAOYSA-N
MW398.39 g/mol
LogP2.84
Rot. Bonds6

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

[4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 91914684) has the molecular formula C18H21F3N4O3 and a molecular weight of 398.39 g/mol. Its IUPAC name is [4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID91914684
Molecular FormulaC18H21F3N4O3
Molecular Weight398.39 g/mol
Exact Mass398.16
IUPAC Name[4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESCOCCc1nncn1C1CCN(C(=O)c2ccccc2OC(F)(F)F)CC1
InChIInChI=1S/C18H21F3N4O3/c1-27-11-8-16-23-22-12-25(16)13-6-9-24(10-7-13)17(26)14-4-2-3-5-15(14)28-18(19,20)21/h2-5,12-13H,6-11H2,1H3
InChIKeyWDBRUVYLYSNXQM-UHFFFAOYSA-N
XLogP2.84
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 91914684) is [4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is COCCc1nncn1C1CCN(C(=O)c2ccccc2OC(F)(F)F)CC1.
What is the InChIKey of [4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is WDBRUVYLYSNXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O3/c1-27-11-8-16-23-22-12-25(16)13-6-9-24(10-7-13)17(26)14-4-2-3-5-15(14)28-18(19,20)21/h2-5,12-13H,6-11H2,1H3.
What are the key properties of [4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 398.39 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(2-methoxyethyl)-1,2,4-triazol-4-yl]piperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 91914684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).