cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate

C15H21F3N4O3 — CID 122268759

IUPACcyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)OC3CCCC3)CC2)c1=O
InChIInChI=1S/C15H21F3N4O3/c1-20-12(15(16,17)18)19-22(13(20)23)10-6-8-21(9-7-10)14(24)25-11-4-2-3-5-11/h10-11H,2-9H2,1H3
InChIKeyKBGUPKPRGBWEHB-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.32
Rot. Bonds2

About cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate

cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate (PubChem CID 122268759) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namecyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
PubChem CID122268759
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Namecyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate
SMILESCn1c(C(F)(F)F)nn(C2CCN(C(=O)OC3CCCC3)CC2)c1=O
InChIInChI=1S/C15H21F3N4O3/c1-20-12(15(16,17)18)19-22(13(20)23)10-6-8-21(9-7-10)14(24)25-11-4-2-3-5-11/h10-11H,2-9H2,1H3
InChIKeyKBGUPKPRGBWEHB-UHFFFAOYSA-N
XLogP2.32
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
CID 122268636
tert-butyl 4-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
CID 122268687
2,2,2-trifluoroethyl 4-(4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
CID 122268751

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate (CID 122268759) is cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate is Cn1c(C(F)(F)F)nn(C2CCN(C(=O)OC3CCCC3)CC2)c1=O.
What is the InChIKey of cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
The InChIKey is KBGUPKPRGBWEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3/c1-20-12(15(16,17)18)19-22(13(20)23)10-6-8-21(9-7-10)14(24)25-11-4-2-3-5-11/h10-11H,2-9H2,1H3.
What are the key properties of cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate?
cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate has a molecular weight of 362.35 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 4-[4-methyl-5-oxo-3-(trifluoromethyl)-1,2,4-triazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 122268759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).