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

C31H25F3N2O4 — CID 57068636

IUPAC[1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESNC(=O)C1c2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2CCN1Cc1cccc(O)c1
InChIInChI=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)
InChIKeyCQJMKJSYGLBNJR-UHFFFAOYSA-N
MW546.55 g/mol
LogP5.88
Rot. Bonds6

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 CID57068636
Molecular FormulaC31H25F3N2O4
Molecular Weight546.55 g/mol
Exact Mass546.18
IUPAC Name[1-carbamoyl-2-[(3-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl] 2-[4-(trifluoromethyl)phenyl]benzoate
SMILESNC(=O)C1c2ccc(OC(=O)c3ccccc3-c3ccc(C(F)(F)F)cc3)cc2CCN1Cc1cccc(O)c1
InChIInChI=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)
InChIKeyCQJMKJSYGLBNJR-UHFFFAOYSA-N
XLogP5.88
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.55
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).