3-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

C18H25F3N6O3 — CID 69094909

IUPAC3-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
SMILESCC1CCN(C2(C[N+](=O)[O-])CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1=O
InChIInChI=1S/C18H25F3N6O3/c1-12-4-7-26(15(12)28)17(11-27(29)30)5-2-13(3-6-17)24-8-9-25-14(10-24)22-23-16(25)18(19,20)21/h12-13H,2-11H2,1H3
InChIKeyHDPYXXSGSGXFHB-UHFFFAOYSA-N
MW430.43 g/mol
LogP1.94
Rot. Bonds4

About 3-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

3-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 (PubChem CID 69094909) has the molecular formula C18H25F3N6O3 and a molecular weight of 430.43 g/mol. Its IUPAC name is 3-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.

Molecular Properties

Compound Name3-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
PubChem CID69094909
Molecular FormulaC18H25F3N6O3
Molecular Weight430.43 g/mol
Exact Mass430.19
IUPAC Name3-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
SMILESCC1CCN(C2(C[N+](=O)[O-])CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1=O
InChIInChI=1S/C18H25F3N6O3/c1-12-4-7-26(15(12)28)17(11-27(29)30)5-2-13(3-6-17)24-8-9-25-14(10-24)22-23-16(25)18(19,20)21/h12-13H,2-11H2,1H3
InChIKeyHDPYXXSGSGXFHB-UHFFFAOYSA-N
XLogP1.94
TPSA97.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 51.94
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-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?
The IUPAC name of 3-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 (CID 69094909) is 3-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.
What is the SMILES notation for 3-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?
The canonical SMILES for 3-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 is CC1CCN(C2(C[N+](=O)[O-])CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1=O.
What is the InChIKey of 3-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?
The InChIKey is HDPYXXSGSGXFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O3/c1-12-4-7-26(15(12)28)17(11-27(29)30)5-2-13(3-6-17)24-8-9-25-14(10-24)22-23-16(25)18(19,20)21/h12-13H,2-11H2,1H3.
What are the key properties of 3-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?
3-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 has a molecular weight of 430.43 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-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 is sourced from PubChem (CID 69094909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).