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

C18H27F3N6O — CID 70293943

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
SMILESCC1CC(=O)N(C2(CN)CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1
InChIInChI=1S/C18H27F3N6O/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
InChIKeyUSFGURRMIADZFT-UHFFFAOYSA-N
MW400.45 g/mol
LogP1.62
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

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 (PubChem CID 70293943) has the molecular formula C18H27F3N6O and a molecular weight of 400.45 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.

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
PubChem CID70293943
Molecular FormulaC18H27F3N6O
Molecular Weight400.45 g/mol
Exact Mass400.22
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
SMILESCC1CC(=O)N(C2(CN)CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1
InChIInChI=1S/C18H27F3N6O/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
InChIKeyUSFGURRMIADZFT-UHFFFAOYSA-N
XLogP1.62
TPSA80.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 51.62
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 with MolForge

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Related Compounds

cis-(1S,2R)-N-[(6R)-3-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
CID 129418397
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-4-methylpyrrolidin-2-one
CID 11952575
1-[(2S)-2-amino-4-oxo-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butyl]-3-methylpyrrolidin-2-one
CID 11952625
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
CID 69041113
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
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
(3-ethylpiperidin-4-yl)-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134275583
[(3S,4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134275588
[(3R,4R)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 139299931
4-methyl-1-[1-(nitrosomethyl)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]cyclohexyl]pyrrolidin-2-one;hydrate
CID 143705943
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;uranium
CID 158474746
[(4S)-3-ethylpiperidin-4-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 166813267

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?
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 (CID 70293943) 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.
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?
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 is CC1CC(=O)N(C2(CN)CCC(N3CCn4c(nnc4C(F)(F)F)C3)CC2)C1.
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?
The InChIKey is USFGURRMIADZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N6O/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.
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?
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 has a molecular weight of 400.45 g/mol, XLogP of 1.62, 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 is sourced from PubChem (CID 70293943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).