[1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

C31H25F3N2O4 — CID 57068636

About [1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate

[1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 57068636) has the molecular formula C31H25F3N2O4 and a molecular weight of 546.55 g/mol. Its IUPAC name is [1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

• Compound Name: [1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
• PubChem CID: 57068636
• Molecular Formula: C31H25F3N2O4
• Molecular Weight: 546.55 g/mol
• Exact Mass: 546.18
• IUPAC Name: [1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
• SMILES: NC(=O)C1c2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2CCN1Cc1cccc(O)c1
• InChI: InChI=1S/C31H25F3N2O4/c32-31(33,34)22-10-8-20(9-11-22)25-6-1-2-7-27(25)30(39)40-24-12-13-26-21(17-24)14-15-36(28(26)29(35)38)18-19-4-3-5-23(37)16-19/h1-13,16-17,28,37H,14-15,18H2,(H2,35,38)
• InChIKey: CQJMKJSYGLBNJR-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 92.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.55
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?

The IUPAC name of [1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate (CID 57068636) is [1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate.

What is the SMILES notation for [1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?

The canonical SMILES for [1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is NC(=O)C1c2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2CCN1Cc1cccc(O)c1.

What is the InChIKey of [1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?

The InChIKey is CQJMKJSYGLBNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O4/c32-31(33,34)22-10-8-20(9-11-22)25-6-1-2-7-27(25)30(39)40-24-12-13-26-21(17-24)14-15-36(28(26)29(35)38)18-19-4-3-5-23(37)16-19/h1-13,16-17,28,37H,14-15,18H2,(H2,35,38).

What are the key properties of [1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate?

[1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 546.55 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 57068636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).