2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

C35H52F3N7O — CID 167186216

IUPAC2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCCCCCCCC1NCC([C@H](c2nncn2C)C2CCC2)CC1n1cc2c(C(F)(F)F)cc(CN3CCC[C@H](C)C3)cn2c1=O
InChIInChI=1S/C35H52F3N7O/c1-4-5-6-7-8-14-29-30(17-27(18-39-29)32(26-12-9-13-26)33-41-40-23-42(33)3)45-22-31-28(35(36,37)38)16-25(21-44(31)34(45)46)20-43-15-10-11-24(2)19-43/h16,21-24,26-27,29-30,32,39H,4-15,17-20H2,1-3H3/t24-,27?,29?,30?,32+/m0/s1
InChIKeyRVXGAKMVOXZKNR-BICXNDHCSA-N
MW643.84 g/mol
LogP6.94
Rot. Bonds12

About 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one

2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (PubChem CID 167186216) has the molecular formula C35H52F3N7O and a molecular weight of 643.84 g/mol. Its IUPAC name is 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.

Molecular Properties

Compound Name2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
PubChem CID167186216
Molecular FormulaC35H52F3N7O
Molecular Weight643.84 g/mol
Exact Mass643.42
IUPAC Name2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
SMILESCCCCCCCC1NCC([C@H](c2nncn2C)C2CCC2)CC1n1cc2c(C(F)(F)F)cc(CN3CCC[C@H](C)C3)cn2c1=O
InChIInChI=1S/C35H52F3N7O/c1-4-5-6-7-8-14-29-30(17-27(18-39-29)32(26-12-9-13-26)33-41-40-23-42(33)3)45-22-31-28(35(36,37)38)16-25(21-44(31)34(45)46)20-43-15-10-11-24(2)19-43/h16,21-24,26-27,29-30,32,39H,4-15,17-20H2,1-3H3/t24-,27?,29?,30?,32+/m0/s1
InChIKeyRVXGAKMVOXZKNR-BICXNDHCSA-N
XLogP6.94
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.84
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-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-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The IUPAC name of 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one (CID 167186216) is 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one.
What is the SMILES notation for 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The canonical SMILES for 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is CCCCCCCC1NCC([C@H](c2nncn2C)C2CCC2)CC1n1cc2c(C(F)(F)F)cc(CN3CCC[C@H](C)C3)cn2c1=O.
What is the InChIKey of 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
The InChIKey is RVXGAKMVOXZKNR-BICXNDHCSA-N. The full InChI is InChI=1S/C35H52F3N7O/c1-4-5-6-7-8-14-29-30(17-27(18-39-29)32(26-12-9-13-26)33-41-40-23-42(33)3)45-22-31-28(35(36,37)38)16-25(21-44(31)34(45)46)20-43-15-10-11-24(2)19-43/h16,21-24,26-27,29-30,32,39H,4-15,17-20H2,1-3H3/t24-,27?,29?,30?,32+/m0/s1.
What are the key properties of 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one?
2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one has a molecular weight of 643.84 g/mol, XLogP of 6.94, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(R)-cyclobutyl-(4-methyl-1,2,4-triazol-3-yl)methyl]-2-heptylpiperidin-3-yl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one is sourced from PubChem (CID 167186216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).