2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone

C27H35FN6O2 — CID 123681935

IUPAC2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone
SMILESCOc1cc(CCC2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)nc3CC(C)C)CC2)ncn1
InChIInChI=1S/C27H35FN6O2/c1-18(2)13-24-31-27(21-6-8-23(28)19(3)14-21)32-34(24)16-26(35)33-11-9-20(10-12-33)5-7-22-15-25(36-4)30-17-29-22/h6,8,14-15,17-18,20H,5,7,9-13,16H2,1-4H3
InChIKeyUXTUQSKIEMSNSE-UHFFFAOYSA-N
MW494.62 g/mol
LogP4.26
Rot. Bonds9

About 2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone

2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone (PubChem CID 123681935) has the molecular formula C27H35FN6O2 and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone
PubChem CID123681935
Molecular FormulaC27H35FN6O2
Molecular Weight494.62 g/mol
Exact Mass494.28
IUPAC Name2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone
SMILESCOc1cc(CCC2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)nc3CC(C)C)CC2)ncn1
InChIInChI=1S/C27H35FN6O2/c1-18(2)13-24-31-27(21-6-8-23(28)19(3)14-21)32-34(24)16-26(35)33-11-9-20(10-12-33)5-7-22-15-25(36-4)30-17-29-22/h6,8,14-15,17-18,20H,5,7,9-13,16H2,1-4H3
InChIKeyUXTUQSKIEMSNSE-UHFFFAOYSA-N
XLogP4.26
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone with MolForge

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

Launch Full Analysis

Related Compounds

2-[3-(4-fluoro-3-methylphenyl)-5-(methoxymethyl)pyrazol-1-yl]-1-[4-(2-pyridin-2-ylethyl)piperidin-1-yl]ethanone
CID 123311415
2-[5-cyclopentyl-3-(4-fluorophenyl)-1,2,4-triazol-1-yl]-1-[4-[2-(4-methyl-2-pyridinyl)ethyl]piperidin-1-yl]ethanone
CID 123302791
2-[5-butan-2-yl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-pyridazin-3-ylpiperazin-1-yl)ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-(4-methoxy-2-pyridinyl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-(4-methyl-2-pyridinyl)piperazin-1-yl]ethanone;2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 159610690
2-[4-(4-fluoro-3-methylphenyl)-2-phenylimidazol-1-yl]-1-[4-(6-methoxypyrimidin-4-yl)piperazin-1-yl]ethanone
CID 71586586
2-[5-butyl-3-(4-fluoro-3-methylphenyl)-1,2,4-triazol-1-yl]-1-(4-cycloocta-1,3,5-trien-1-yl-4-methylpiperazin-4-ium-1-yl)ethanone
CID 123155244
2-[4-[1-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 78881389
7-[2-[3-(4-fluoro-3-methylphenyl)-5-(4-fluorophenyl)-1,2,4-triazol-1-yl]acetyl]-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepin-2-one
CID 71586416
1-[3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-N-(2-methoxyphenyl)piperidine-4-carboxamide
CID 55924257
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]propan-1-one;hydrochloride
CID 119412882
3-[3-(4-fluoro-3-methylphenyl)-1,2,4-oxadiazol-5-yl]-1-(3-methylazetidin-1-yl)propan-1-one
CID 100727819
2-[1-(6-methoxypyrimidin-4-yl)piperidin-4-yl]-1-thiomorpholin-4-ylethanone
CID 171992977
1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 55465062

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone (CID 123681935) is 2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone is COc1cc(CCC2CCN(C(=O)Cn3nc(-c4ccc(F)c(C)c4)nc3CC(C)C)CC2)ncn1.
What is the InChIKey of 2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone?
The InChIKey is UXTUQSKIEMSNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O2/c1-18(2)13-24-31-27(21-6-8-23(28)19(3)14-21)32-34(24)16-26(35)33-11-9-20(10-12-33)5-7-22-15-25(36-4)30-17-29-22/h6,8,14-15,17-18,20H,5,7,9-13,16H2,1-4H3.
What are the key properties of 2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone?
2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone has a molecular weight of 494.62 g/mol, XLogP of 4.26, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-fluoro-3-methylphenyl)-5-(2-methylpropyl)-1,2,4-triazol-1-yl]-1-[4-[2-(6-methoxypyrimidin-4-yl)ethyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 123681935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).