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

C29H42F4N6O3 — CID 171753711

IUPAC6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCOC1CC(n2cc3c(C(F)(F)F)cc(CN4CCC(C)(F)CC4)cn3c2=O)CC(C2(CC3NNCN3C)COC2)C1
InChIInChI=1S/C29H42F4N6O3/c1-27(30)4-6-37(7-5-27)13-19-8-23(29(31,32)33)24-15-38(26(40)39(24)14-19)21-9-20(10-22(11-21)41-3)28(16-42-17-28)12-25-35-34-18-36(25)2/h8,14-15,20-22,25,34-35H,4-7,9-13,16-18H2,1-3H3
InChIKeySEDGLHVWBSHUHW-UHFFFAOYSA-N
MW598.69 g/mol
LogP3.53
Rot. Bonds7

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

6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 171753711) has the molecular formula C29H42F4N6O3 and a molecular weight of 598.69 g/mol. Its IUPAC name is 6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID171753711
Molecular FormulaC29H42F4N6O3
Molecular Weight598.69 g/mol
Exact Mass598.33
IUPAC Name6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCOC1CC(n2cc3c(C(F)(F)F)cc(CN4CCC(C)(F)CC4)cn3c2=O)CC(C2(CC3NNCN3C)COC2)C1
InChIInChI=1S/C29H42F4N6O3/c1-27(30)4-6-37(7-5-27)13-19-8-23(29(31,32)33)24-15-38(26(40)39(24)14-19)21-9-20(10-22(11-21)41-3)28(16-42-17-28)12-25-35-34-18-36(25)2/h8,14-15,20-22,25,34-35H,4-7,9-13,16-18H2,1-3H3
InChIKeySEDGLHVWBSHUHW-UHFFFAOYSA-N
XLogP3.53
TPSA75.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.69
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 171753711) is 6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is COC1CC(n2cc3c(C(F)(F)F)cc(CN4CCC(C)(F)CC4)cn3c2=O)CC(C2(CC3NNCN3C)COC2)C1.
What is the InChIKey of 6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is SEDGLHVWBSHUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42F4N6O3/c1-27(30)4-6-37(7-5-27)13-19-8-23(29(31,32)33)24-15-38(26(40)39(24)14-19)21-9-20(10-22(11-21)41-3)28(16-42-17-28)12-25-35-34-18-36(25)2/h8,14-15,20-22,25,34-35H,4-7,9-13,16-18H2,1-3H3.
What are the key properties of 6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 598.69 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-4-methylpiperidin-1-yl)methyl]-2-[3-methoxy-5-[3-[(4-methyl-1,2,4-triazolidin-3-yl)methyl]oxetan-3-yl]cyclohexyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 171753711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).