3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one

C29H27F3N2O5 — CID 95399182

About 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one (PubChem CID 95399182) has the molecular formula C29H27F3N2O5 and a molecular weight of 540.54 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one.

Molecular Properties

• Compound Name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
• PubChem CID: 95399182
• Molecular Formula: C29H27F3N2O5
• Molecular Weight: 540.54 g/mol
• Exact Mass: 540.19
• IUPAC Name: 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one
• SMILES: COc1ccc(-c2c(C(F)(F)F)oc3c(CN4CCCC[C@H]4c4cccnc4)c(O)ccc3c2=O)cc1OC
• InChI: InChI=1S/C29H27F3N2O5/c1-37-23-11-8-17(14-24(23)38-2)25-26(36)19-9-10-22(35)20(27(19)39-28(25)29(30,31)32)16-34-13-4-3-7-21(34)18-6-5-12-33-15-18/h5-6,8-12,14-15,21,35H,3-4,7,13,16H2,1-2H3/t21-/m0/s1
• InChIKey: CBTFZYWVFGIFHP-NRFANRHFSA-N
• XLogP: 6.32
• TPSA: 85.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.54
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?

The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one (CID 95399182) is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one.

What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?

The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one is COc1ccc(-c2c(C(F)(F)F)oc3c(CN4CCCC[C@H]4c4cccnc4)c(O)ccc3c2=O)cc1OC.

What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?

The InChIKey is CBTFZYWVFGIFHP-NRFANRHFSA-N. The full InChI is InChI=1S/C29H27F3N2O5/c1-37-23-11-8-17(14-24(23)38-2)25-26(36)19-9-10-22(35)20(27(19)39-28(25)29(30,31)32)16-34-13-4-3-7-21(34)18-6-5-12-33-15-18/h5-6,8-12,14-15,21,35H,3-4,7,13,16H2,1-2H3/t21-/m0/s1.

What are the key properties of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one?

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one has a molecular weight of 540.54 g/mol, XLogP of 6.32, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-2-(trifluoromethyl)chromen-4-one is sourced from PubChem (CID 95399182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).