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

C21H27F3N4O — CID 121117975

IUPAC4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C21H27F3N4O/c1-26-20(29)28(18-7-2-3-8-18)19(25-26)16-9-11-27(12-10-16)14-15-5-4-6-17(13-15)21(22,23)24/h4-6,13,16,18H,2-3,7-12,14H2,1H3
InChIKeyGKJSSJCRDCCTSL-UHFFFAOYSA-N
MW408.47 g/mol
LogP4.10
Rot. Bonds4

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

4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one (PubChem CID 121117975) has the molecular formula C21H27F3N4O and a molecular weight of 408.47 g/mol. Its IUPAC name is 4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one
PubChem CID121117975
Molecular FormulaC21H27F3N4O
Molecular Weight408.47 g/mol
Exact Mass408.21
IUPAC Name4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one
SMILESCn1nc(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n(C2CCCC2)c1=O
InChIInChI=1S/C21H27F3N4O/c1-26-20(29)28(18-7-2-3-8-18)19(25-26)16-9-11-27(12-10-16)14-15-5-4-6-17(13-15)21(22,23)24/h4-6,13,16,18H,2-3,7-12,14H2,1H3
InChIKeyGKJSSJCRDCCTSL-UHFFFAOYSA-N
XLogP4.10
TPSA43.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-1-[[3-(trifluoromethyl)phenyl]methyl]piperidine
CID 80679005
3-cyclopentyl-6-hydroxy-1-[2-[3-(trifluoromethyl)phenyl]ethyl]pyrimidine-2,4-dione
CID 123924584
1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,3-diazinan-2-one
CID 134794309
N,1,5-trimethyl-N-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methyl]pyrazole-3-carboxamide
CID 172892283
1-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 18093901
(3S)-3-pyrrolidin-1-yl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine
CID 52878093
2-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methyl-N-phenylacetamide
CID 121118008
4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one
CID 133303669
3,7-dimethyl-1-[3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]purine-2,6-dione
CID 30705314
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
3-cyclohexyl-4-methyl-5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazole
CID 17303270
4-[3,5-difluoro-4-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]oxyphenyl]-1-methylsulfonylpiperidine
CID 51348652

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one (CID 121117975) is 4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one is Cn1nc(C2CCN(Cc3cccc(C(F)(F)F)c3)CC2)n(C2CCCC2)c1=O.
What is the InChIKey of 4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
The InChIKey is GKJSSJCRDCCTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O/c1-26-20(29)28(18-7-2-3-8-18)19(25-26)16-9-11-27(12-10-16)14-15-5-4-6-17(13-15)21(22,23)24/h4-6,13,16,18H,2-3,7-12,14H2,1H3.
What are the key properties of 4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one?
4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one has a molecular weight of 408.47 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-2-methyl-5-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121117975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).