2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C35H50F3N6O+ — CID 166079191

IUPAC2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCCCCCC[N+]1=NC([C@H](CC(C)C)c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)N(C)C1
InChIInChI=1S/C35H50F3N6O/c1-6-7-8-9-16-42-24-40(5)33(39-42)30(17-25(2)3)28-13-10-14-29(19-28)43-23-32-31(35(36,37)38)18-27(22-44(32)34(43)45)21-41-15-11-12-26(4)20-41/h10,13-14,18-19,22-23,25-26,30,33H,6-9,11-12,15-17,20-21,24H2,1-5H3/q+1/t26-,30+,33?/m0/s1
InChIKeyWPYNBDKWCQXTTB-QHQZROPNSA-N
MW627.82 g/mol
LogP7.74
Rot. Bonds12

About 2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 166079191) has the molecular formula C35H50F3N6O+ and a molecular weight of 627.82 g/mol. Its IUPAC name is 2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID166079191
Molecular FormulaC35H50F3N6O+
Molecular Weight627.82 g/mol
Exact Mass627.40
IUPAC Name2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCCCCCC[N+]1=NC([C@H](CC(C)C)c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)N(C)C1
InChIInChI=1S/C35H50F3N6O/c1-6-7-8-9-16-42-24-40(5)33(39-42)30(17-25(2)3)28-13-10-14-29(19-28)43-23-32-31(35(36,37)38)18-27(22-44(32)34(43)45)21-41-15-11-12-26(4)20-41/h10,13-14,18-19,22-23,25-26,30,33H,6-9,11-12,15-17,20-21,24H2,1-5H3/q+1/t26-,30+,33?/m0/s1
InChIKeyWPYNBDKWCQXTTB-QHQZROPNSA-N
XLogP7.74
TPSA48.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.82
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-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-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 166079191) is 2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-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)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CCCCCC[N+]1=NC([C@H](CC(C)C)c2cccc(-n3cc4c(C(F)(F)F)cc(CN5CCC[C@H](C)C5)cn4c3=O)c2)N(C)C1.
What is the InChIKey of 2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is WPYNBDKWCQXTTB-QHQZROPNSA-N. The full InChI is InChI=1S/C35H50F3N6O/c1-6-7-8-9-16-42-24-40(5)33(39-42)30(17-25(2)3)28-13-10-14-29(19-28)43-23-32-31(35(36,37)38)18-27(22-44(32)34(43)45)21-41-15-11-12-26(4)20-41/h10,13-14,18-19,22-23,25-26,30,33H,6-9,11-12,15-17,20-21,24H2,1-5H3/q+1/t26-,30+,33?/m0/s1.
What are the key properties of 2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 627.82 g/mol, XLogP of 7.74, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(1R)-1-(1-hexyl-4-methyl-3,5-dihydro-1,2,4-triazol-1-ium-3-yl)-3-methylbutyl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 166079191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).