1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride

C18H29Cl2F3N6O — CID 89350335

IUPAC1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride
SMILESCC1CC(=O)N(C2(CN)CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1.Cl.Cl
InChIInChI=1S/C18H27F3N6O.2ClH/c1-12-8-15(28)27(9-12)17(11-22)4-2-13(3-5-17)25-6-7-26-14(10-25)23-24-16(26)18(19,20)21;;/h12-13H,2-11,22H2,1H3;2*1H
InChIKeyTUFFENNMWALLAB-UHFFFAOYSA-N
MW473.37 g/mol
LogP2.46
Rot. Bonds3

About 1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride

1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride (PubChem CID 89350335) has the molecular formula C18H29Cl2F3N6O and a molecular weight of 473.37 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride
PubChem CID89350335
Molecular FormulaC18H29Cl2F3N6O
Molecular Weight473.37 g/mol
Exact Mass472.17
IUPAC Name1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride
SMILESCC1CC(=O)N(C2(CN)CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1.Cl.Cl
InChIInChI=1S/C18H27F3N6O.2ClH/c1-12-8-15(28)27(9-12)17(11-22)4-2-13(3-5-17)25-6-7-26-14(10-25)23-24-16(26)18(19,20)21;;/h12-13H,2-11,22H2,1H3;2*1H
InChIKeyTUFFENNMWALLAB-UHFFFAOYSA-N
XLogP2.46
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride?
The IUPAC name of 1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride (CID 89350335) is 1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride.
What is the SMILES notation for 1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride?
The canonical SMILES for 1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride is CC1CC(=O)N(C2(CN)CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1.Cl.Cl.
What is the InChIKey of 1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride?
The InChIKey is TUFFENNMWALLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N6O.2ClH/c1-12-8-15(28)27(9-12)17(11-22)4-2-13(3-5-17)25-6-7-26-14(10-25)23-24-16(26)18(19,20)21;;/h12-13H,2-11,22H2,1H3;2*1H.
What are the key properties of 1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride?
1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride has a molecular weight of 473.37 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]-4-methylpyrrolidin-2-one;dihydrochloride is sourced from PubChem (CID 89350335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).