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

C42H53F3N2O4 — CID 57166252

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

(1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate (PubChem CID 57166252) has the molecular formula C42H53F3N2O4 and a molecular weight of 706.89 g/mol. Its IUPAC name is (1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

• Compound Name: (1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
• PubChem CID: 57166252
• Molecular Formula: C42H53F3N2O4
• Molecular Weight: 706.89 g/mol
• Exact Mass: 706.40
• IUPAC Name: (1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate
• SMILES: CCCCCCCCCCCCCCCCCC(=O)N1CCc2cc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1C(N)=O
• InChI: InChI=1S/C42H53F3N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-38(48)47-29-28-32-30-34(26-27-36(32)39(47)40(46)49)51-41(50)37-20-18-17-19-35(37)31-22-24-33(25-23-31)42(43,44)45/h17-20,22-27,30,39H,2-16,21,28-29H2,1H3,(H2,46,49)
• InChIKey: BCCHJPRVSQRSSC-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 89.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 20
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.89
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate (CID 57166252) is (1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate.

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

The canonical SMILES for (1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate is CCCCCCCCCCCCCCCCCC(=O)N1CCc2cc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)ccc2C1C(N)=O.

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

The InChIKey is BCCHJPRVSQRSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53F3N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-38(48)47-29-28-32-30-34(26-27-36(32)39(47)40(46)49)51-41(50)37-20-18-17-19-35(37)31-22-24-33(25-23-31)42(43,44)45/h17-20,22-27,30,39H,2-16,21,28-29H2,1H3,(H2,46,49).

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

(1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate has a molecular weight of 706.89 g/mol, XLogP of 10.76, 20 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1-carbamoyl-2-octadecanoyl-3,4-dihydro-1H-isoquinolin-6-yl) 2-[4-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 57166252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).