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

C27H41F3N6O2 — CID 176752183

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

2-[3-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 176752183) has the molecular formula C27H41F3N6O2 and a molecular weight of 538.66 g/mol. Its IUPAC name is 2-[3-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

• Compound Name: 2-[3-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• PubChem CID: 176752183
• Molecular Formula: C27H41F3N6O2
• Molecular Weight: 538.66 g/mol
• Exact Mass: 538.32
• IUPAC Name: 2-[3-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
• SMILES: COCC[C@H](C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)C1)C1NCNN1
• InChI: InChI=1S/C27H41F3N6O2/c1-18-5-4-9-34(13-18)14-19-11-23(27(28,29)30)24-16-35(26(37)36(24)15-19)21-7-3-6-20(12-21)22(8-10-38-2)25-31-17-32-33-25/h11,15-16,18,20-22,25,31-33H,3-10,12-14,17H2,1-2H3/t18-,20?,21?,22+,25?/m0/s1
• InChIKey: KDIYZHYJRGDRKE-CLWWGLQHSA-N
• XLogP: 3.72
• TPSA: 74.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.66
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The IUPAC name of 2-[3-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 176752183) is 2-[3-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]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-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The canonical SMILES for 2-[3-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is COCC[C@H](C1CCCC(n2cc3c(C(F)(F)F)cc(CN4CCC[C@H](C)C4)cn3c2=O)C1)C1NCNN1.

What is the InChIKey of 2-[3-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

The InChIKey is KDIYZHYJRGDRKE-CLWWGLQHSA-N. The full InChI is InChI=1S/C27H41F3N6O2/c1-18-5-4-9-34(13-18)14-19-11-23(27(28,29)30)24-16-35(26(37)36(24)15-19)21-7-3-6-20(12-21)22(8-10-38-2)25-31-17-32-33-25/h11,15-16,18,20-22,25,31-33H,3-10,12-14,17H2,1-2H3/t18-,20?,21?,22+,25?/m0/s1.

What are the key properties of 2-[3-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?

2-[3-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 538.66 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R)-3-methoxy-1-(1,2,4-triazolidin-3-yl)propyl]cyclohexyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 176752183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).