4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

C19H17F3N4O4 — CID 122268630

IUPAC4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c1=O
InChIInChI=1S/C19H17F3N4O4/c1-24-17(19(20,21)22)23-26(18(24)29)12-6-8-25(9-7-12)15(27)13-10-11-4-2-3-5-14(11)30-16(13)28/h2-5,10,12H,6-9H2,1H3
InChIKeyNEYNCTIRMSKXRK-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.18
Rot. Bonds2

About 4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one

4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268630) has the molecular formula C19H17F3N4O4 and a molecular weight of 422.36 g/mol. Its IUPAC name is 4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268630
Molecular FormulaC19H17F3N4O4
Molecular Weight422.36 g/mol
Exact Mass422.12
IUPAC Name4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c1=O
InChIInChI=1S/C19H17F3N4O4/c1-24-17(19(20,21)22)23-26(18(24)29)12-6-8-25(9-7-12)15(27)13-10-11-4-2-3-5-14(11)30-16(13)28/h2-5,10,12H,6-9H2,1H3
InChIKeyNEYNCTIRMSKXRK-UHFFFAOYSA-N
XLogP2.18
TPSA90.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-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-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268630) is 4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)c3cc4ccccc4oc3=O)CC2)c1=O.
What is the InChIKey of 4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is NEYNCTIRMSKXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4/c1-24-17(19(20,21)22)23-26(18(24)29)12-6-8-25(9-7-12)15(27)13-10-11-4-2-3-5-14(11)30-16(13)28/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 422.36 g/mol, XLogP of 2.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-(2-oxochromene-3-carbonyl)piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).