4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one

C20H25F3N4O3 — CID 71793153

IUPAC4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn(CCOC)c1=O
InChIInChI=1S/C20H25F3N4O3/c1-3-26-17(24-27(19(26)29)12-13-30-2)14-8-10-25(11-9-14)18(28)15-6-4-5-7-16(15)20(21,22)23/h4-7,14H,3,8-13H2,1-2H3
InChIKeyKCICPFJKVVXTCN-UHFFFAOYSA-N
MW426.44 g/mol
LogP2.75
Rot. Bonds6

About 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one

4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 71793153) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID71793153
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCCn1c(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn(CCOC)c1=O
InChIInChI=1S/C20H25F3N4O3/c1-3-26-17(24-27(19(26)29)12-13-30-2)14-8-10-25(11-9-14)18(28)15-6-4-5-7-16(15)20(21,22)23/h4-7,14H,3,8-13H2,1-2H3
InChIKeyKCICPFJKVVXTCN-UHFFFAOYSA-N
XLogP2.75
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 71793153) is 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one is CCn1c(C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)nn(CCOC)c1=O.
What is the InChIKey of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is KCICPFJKVVXTCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-3-26-17(24-27(19(26)29)12-13-30-2)14-8-10-25(11-9-14)18(28)15-6-4-5-7-16(15)20(21,22)23/h4-7,14H,3,8-13H2,1-2H3.
What are the key properties of 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 426.44 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-methoxyethyl)-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 71793153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).