2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C29H45F3N6O — CID 171753148

IUPAC2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC(C)C[C@@H](C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)C1)C1NNCN1C
InChIInChI=1S/C29H45F3N6O/c1-19(2)11-24(27-34-33-18-35(27)4)22-8-5-9-23(13-22)37-17-26-25(29(30,31)32)12-21(16-38(26)28(37)39)15-36-10-6-7-20(3)14-36/h12,16-17,19-20,22-24,27,33-34H,5-11,13-15,18H2,1-4H3/t20-,22?,23?,24-,27?/m0/s1
InChIKeyLVGKZKQIGZODLB-CNCDVDRPSA-N
MW550.71 g/mol
LogP5.07
Rot. Bonds7

About 2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171753148) has the molecular formula C29H45F3N6O and a molecular weight of 550.71 g/mol. Its IUPAC name is 2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171753148
Molecular FormulaC29H45F3N6O
Molecular Weight550.71 g/mol
Exact Mass550.36
IUPAC Name2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCC(C)C[C@@H](C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)C1)C1NNCN1C
InChIInChI=1S/C29H45F3N6O/c1-19(2)11-24(27-34-33-18-35(27)4)22-8-5-9-23(13-22)37-17-26-25(29(30,31)32)12-21(16-38(26)28(37)39)15-36-10-6-7-20(3)14-36/h12,16-17,19-20,22-24,27,33-34H,5-11,13-15,18H2,1-4H3/t20-,22?,23?,24-,27?/m0/s1
InChIKeyLVGKZKQIGZODLB-CNCDVDRPSA-N
XLogP5.07
TPSA56.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171753148) is 2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CC(C)C[C@@H](C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)C1)C1NNCN1C.
What is the InChIKey of 2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is LVGKZKQIGZODLB-CNCDVDRPSA-N. The full InChI is InChI=1S/C29H45F3N6O/c1-19(2)11-24(27-34-33-18-35(27)4)22-8-5-9-23(13-22)37-17-26-25(29(30,31)32)12-21(16-38(26)28(37)39)15-36-10-6-7-20(3)14-36/h12,16-17,19-20,22-24,27,33-34H,5-11,13-15,18H2,1-4H3/t20-,22?,23?,24-,27?/m0/s1.
What are the key properties of 2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 550.71 g/mol, XLogP of 5.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1S)-3-methyl-1-(4-methyl-1,2,4-triazolidin-3-yl)butyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171753148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).