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

C18H21F3N4O2 — CID 122268617

IUPAC4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1cccc(CC(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1
InChIInChI=1S/C18H21F3N4O2/c1-12-4-3-5-13(10-12)11-15(26)24-8-6-14(7-9-24)25-17(27)23(2)16(22-25)18(19,20)21/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyOYFMXFYRIUVCPD-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.32
Rot. Bonds3

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

4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (PubChem CID 122268617) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
PubChem CID122268617
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
SMILESCc1cccc(CC(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1
InChIInChI=1S/C18H21F3N4O2/c1-12-4-3-5-13(10-12)11-15(26)24-8-6-14(7-9-24)25-17(27)23(2)16(22-25)18(19,20)21/h3-5,10,14H,6-9,11H2,1-2H3
InChIKeyOYFMXFYRIUVCPD-UHFFFAOYSA-N
XLogP2.32
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268851
2-[1-(2-benzylsulfanylacetyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122161718
2-[1-[2-(2-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122244890
2-(3-methylphenyl)-1-(4-methylpiperidin-1-yl)ethanone
CID 110755251
2-[1-[2-(4-fluorophenoxy)acetyl]piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268609
4-methyl-2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268854
4-methyl-5-(trifluoromethyl)-2-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-4-yl]-1,2,4-triazol-3-one
CID 122268596
1-(4-aminopiperidin-1-yl)-2-(3-methylphenyl)ethanone
CID 62387830
2-[1-(4-tert-butylbenzoyl)piperidin-4-yl]-4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-one
CID 122268549
2-(3-methylphenyl)-1-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]ethanone
CID 124725456
1-[4-(bromomethyl)piperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 80677729
N-[2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]pyrazol-3-yl]cyclopropanecarboxamide
CID 24793292

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The IUPAC name of 4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one (CID 122268617) is 4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one.
What is the SMILES notation for 4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The canonical SMILES for 4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is Cc1cccc(CC(=O)N2CCC(n3nc(C(F)(F)F)n(C)c3=O)CC2)c1.
What is the InChIKey of 4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
The InChIKey is OYFMXFYRIUVCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-12-4-3-5-13(10-12)11-15(26)24-8-6-14(7-9-24)25-17(27)23(2)16(22-25)18(19,20)21/h3-5,10,14H,6-9,11H2,1-2H3.
What are the key properties of 4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one?
4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one has a molecular weight of 382.39 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[1-[2-(3-methylphenyl)acetyl]piperidin-4-yl]-5-(trifluoromethyl)-1,2,4-triazol-3-one is sourced from PubChem (CID 122268617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).