4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one

C18H20F2N4O2 — CID 90540662

IUPAC4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3c(F)cccc3F)CC2)n(C2CC2)c1=O
InChIInChI=1S/C18H20F2N4O2/c1-22-18(26)24(12-5-6-12)16(21-22)11-7-9-23(10-8-11)17(25)15-13(19)3-2-4-14(15)20/h2-4,11-12H,5-10H2,1H3
InChIKeyFWBGUKDWQUTBMV-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.21
Rot. Bonds3

About 4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one

4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 90540662) has the molecular formula C18H20F2N4O2 and a molecular weight of 362.38 g/mol. Its IUPAC name is 4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID90540662
Molecular FormulaC18H20F2N4O2
Molecular Weight362.38 g/mol
Exact Mass362.16
IUPAC Name4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(C(=O)c3c(F)cccc3F)CC2)n(C2CC2)c1=O
InChIInChI=1S/C18H20F2N4O2/c1-22-18(26)24(12-5-6-12)16(21-22)11-7-9-23(10-8-11)17(25)15-13(19)3-2-4-14(15)20/h2-4,11-12H,5-10H2,1H3
InChIKeyFWBGUKDWQUTBMV-UHFFFAOYSA-N
XLogP2.21
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-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-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 90540662) is 4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is Cn1nc(C2CCN(C(=O)c3c(F)cccc3F)CC2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is FWBGUKDWQUTBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O2/c1-22-18(26)24(12-5-6-12)16(21-22)11-7-9-23(10-8-11)17(25)15-13(19)3-2-4-14(15)20/h2-4,11-12H,5-10H2,1H3.
What are the key properties of 4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 362.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[1-(2,6-difluorobenzoyl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 90540662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).