benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C32H27F3N2O4 — CID 71210543

About benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71210543) has the molecular formula C32H27F3N2O4 and a molecular weight of 560.57 g/mol. Its IUPAC name is benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

• Compound Name: benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• PubChem CID: 71210543
• Molecular Formula: C32H27F3N2O4
• Molecular Weight: 560.57 g/mol
• Exact Mass: 560.19
• IUPAC Name: benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
• SMILES: COc1cccc(C(=O)Nc2ccc3c(c2)CCN(C(=O)OCc2ccccc2)C3)c1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C32H27F3N2O4/c1-40-28-9-5-8-27(29(28)22-10-13-25(14-11-22)32(33,34)35)30(38)36-26-15-12-24-19-37(17-16-23(24)18-26)31(39)41-20-21-6-3-2-4-7-21/h2-15,18H,16-17,19-20H2,1H3,(H,36,38)
• InChIKey: HUWKCSCDDONONJ-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.57
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The IUPAC name of benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71210543) is benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

What is the SMILES notation for benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The canonical SMILES for benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is COc1cccc(C(=O)Nc2ccc3c(c2)CCN(C(=O)OCc2ccccc2)C3)c1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

The InChIKey is HUWKCSCDDONONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F3N2O4/c1-40-28-9-5-8-27(29(28)22-10-13-25(14-11-22)32(33,34)35)30(38)36-26-15-12-24-19-37(17-16-23(24)18-26)31(39)41-20-21-6-3-2-4-7-21/h2-15,18H,16-17,19-20H2,1H3,(H,36,38).

What are the key properties of benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate?

benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 560.57 g/mol, XLogP of 7.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 6-[[3-methoxy-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71210543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).