(3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide

C34H31F3N2O4 — CID 23863775

IUPAC(3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2c3ccccc3C(=O)N(Cc3ccccc3C(F)(F)F)[C@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C34H31F3N2O4/c1-43-26-16-12-22(13-17-26)18-19-38-32(41)30-27-7-3-4-8-28(27)33(42)39(31(30)24-14-10-23(21-40)11-15-24)20-25-6-2-5-9-29(25)34(35,36)37/h2-17,30-31,40H,18-21H2,1H3,(H,38,41)/t30-,31+/m1/s1
InChIKeyZTFNXXCCYANTLG-JSOSNVBQSA-N
MW588.63 g/mol
LogP6.05
Rot. Bonds9

About (3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide

(3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 23863775) has the molecular formula C34H31F3N2O4 and a molecular weight of 588.63 g/mol. Its IUPAC name is (3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID23863775
Molecular FormulaC34H31F3N2O4
Molecular Weight588.63 g/mol
Exact Mass588.22
IUPAC Name(3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1ccc(CCNC(=O)[C@@H]2c3ccccc3C(=O)N(Cc3ccccc3C(F)(F)F)[C@H]2c2ccc(CO)cc2)cc1
InChIInChI=1S/C34H31F3N2O4/c1-43-26-16-12-22(13-17-26)18-19-38-32(41)30-27-7-3-4-8-28(27)33(42)39(31(30)24-14-10-23(21-40)11-15-24)20-25-6-2-5-9-29(25)34(35,36)37/h2-17,30-31,40H,18-21H2,1H3,(H,38,41)/t30-,31+/m1/s1
InChIKeyZTFNXXCCYANTLG-JSOSNVBQSA-N
XLogP6.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.63
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of (3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide (CID 23863775) is (3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for (3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for (3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide is COc1ccc(CCNC(=O)[C@@H]2c3ccccc3C(=O)N(Cc3ccccc3C(F)(F)F)[C@H]2c2ccc(CO)cc2)cc1.
What is the InChIKey of (3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is ZTFNXXCCYANTLG-JSOSNVBQSA-N. The full InChI is InChI=1S/C34H31F3N2O4/c1-43-26-16-12-22(13-17-26)18-19-38-32(41)30-27-7-3-4-8-28(27)33(42)39(31(30)24-14-10-23(21-40)11-15-24)20-25-6-2-5-9-29(25)34(35,36)37/h2-17,30-31,40H,18-21H2,1H3,(H,38,41)/t30-,31+/m1/s1.
What are the key properties of (3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide?
(3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 588.63 g/mol, XLogP of 6.05, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-1-oxo-2-[[2-(trifluoromethyl)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 23863775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).