4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride

C18H26ClF3N6O3 — CID 71184350

IUPAC4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride
SMILESCC1CC(=O)N(C2(C[N+](=O)[O-])CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1.Cl
InChIInChI=1S/C18H25F3N6O3.ClH/c1-12-8-15(28)26(9-12)17(11-27(29)30)4-2-13(3-5-17)24-6-7-25-14(10-24)22-23-16(25)18(19,20)21;/h12-13H,2-11H2,1H3;1H
InChIKeyUBFRMUUMUJZBBM-UHFFFAOYSA-N
MW466.89 g/mol
LogP2.36
Rot. Bonds4

About 4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride

4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride (PubChem CID 71184350) has the molecular formula C18H26ClF3N6O3 and a molecular weight of 466.89 g/mol. Its IUPAC name is 4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride
PubChem CID71184350
Molecular FormulaC18H26ClF3N6O3
Molecular Weight466.89 g/mol
Exact Mass466.17
IUPAC Name4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride
SMILESCC1CC(=O)N(C2(C[N+](=O)[O-])CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1.Cl
InChIInChI=1S/C18H25F3N6O3.ClH/c1-12-8-15(28)26(9-12)17(11-27(29)30)4-2-13(3-5-17)24-6-7-25-14(10-24)22-23-16(25)18(19,20)21;/h12-13H,2-11H2,1H3;1H
InChIKeyUBFRMUUMUJZBBM-UHFFFAOYSA-N
XLogP2.36
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.89
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride 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-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride (CID 71184350) is 4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride is CC1CC(=O)N(C2(C[N+](=O)[O-])CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1.Cl.
What is the InChIKey of 4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is UBFRMUUMUJZBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O3.ClH/c1-12-8-15(28)26(9-12)17(11-27(29)30)4-2-13(3-5-17)24-6-7-25-14(10-24)22-23-16(25)18(19,20)21;/h12-13H,2-11H2,1H3;1H.
What are the key properties of 4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride?
4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 466.89 g/mol, XLogP of 2.36, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(nitromethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 71184350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).