2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide

C31H29F6N3O4 — CID 175174694

About 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide (PubChem CID 175174694) has the molecular formula C31H29F6N3O4 and a molecular weight of 621.58 g/mol. Its IUPAC name is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide
• PubChem CID: 175174694
• Molecular Formula: C31H29F6N3O4
• Molecular Weight: 621.58 g/mol
• Exact Mass: 621.21
• IUPAC Name: 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide
• SMILES: CCOc1cc2c(cc1C(=O)NCC(O)C1Cc3ccccc3CN1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O
• InChI: InChI=1S/C31H29F6N3O4/c1-2-44-27-12-23-20(9-24(27)28(42)39-14-26(41)25-10-18-5-3-4-6-19(18)13-38-25)16-40(29(23)43)15-17-7-21(30(32,33)34)11-22(8-17)31(35,36)37/h3-9,11-12,25-26,38,41H,2,10,13-16H2,1H3,(H,39,42)
• InChIKey: BIFFLPIVPSDOSY-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.58
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide?

The IUPAC name of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide (CID 175174694) is 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide.

What is the SMILES notation for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide?

The canonical SMILES for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide is CCOc1cc2c(cc1C(=O)NCC(O)C1Cc3ccccc3CN1)CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C2=O.

What is the InChIKey of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide?

The InChIKey is BIFFLPIVPSDOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N3O4/c1-2-44-27-12-23-20(9-24(27)28(42)39-14-26(41)25-10-18-5-3-4-6-19(18)13-38-25)16-40(29(23)43)15-17-7-21(30(32,33)34)11-22(8-17)31(35,36)37/h3-9,11-12,25-26,38,41H,2,10,13-16H2,1H3,(H,39,42).

What are the key properties of 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide?

2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide has a molecular weight of 621.58 g/mol, XLogP of 5.08, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide is sourced from PubChem (CID 175174694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).