2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide

C32H25F3N2O5 — CID 4082096

About 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide

2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 4082096) has the molecular formula C32H25F3N2O5 and a molecular weight of 574.56 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
• PubChem CID: 4082096
• Molecular Formula: C32H25F3N2O5
• Molecular Weight: 574.56 g/mol
• Exact Mass: 574.17
• IUPAC Name: 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
• SMILES: COc1ccc(C2C(C(=O)NCc3cccc(C(F)(F)F)c3)c3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1
• InChI: InChI=1S/C32H25F3N2O5/c1-40-23-12-9-20(10-13-23)29-28(30(38)36-17-19-5-4-6-21(15-19)32(33,34)35)24-7-2-3-8-25(24)31(39)37(29)22-11-14-26-27(16-22)42-18-41-26/h2-16,28-29H,17-18H2,1H3,(H,36,38)
• InChIKey: OWMTXSYNWHLSTM-UHFFFAOYSA-N
• XLogP: 6.24
• TPSA: 77.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.56
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?

The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 4082096) is 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(C2C(C(=O)NCc3cccc(C(F)(F)F)c3)c3ccccc3C(=O)N2c2ccc3c(c2)OCO3)cc1.

What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?

The InChIKey is OWMTXSYNWHLSTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25F3N2O5/c1-40-23-12-9-20(10-13-23)29-28(30(38)36-17-19-5-4-6-21(15-19)32(33,34)35)24-7-2-3-8-25(24)31(39)37(29)22-11-14-26-27(16-22)42-18-41-26/h2-16,28-29H,17-18H2,1H3,(H,36,38).

What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?

2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 574.56 g/mol, XLogP of 6.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 4082096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).