(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide

C26H23F3N2O4 — CID 95089364

IUPAC(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F3N2O4/c1-25(24(33)30-16-17-7-11-20(34-2)12-8-17)15-18-5-3-4-6-22(18)23(32)31(25)19-9-13-21(14-10-19)35-26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,33)/t25-/m1/s1
InChIKeyTUXDRLVEQPENDL-RUZDIDTESA-N
MW484.47 g/mol
LogP4.87
Rot. Bonds6

About (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide

(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide (PubChem CID 95089364) has the molecular formula C26H23F3N2O4 and a molecular weight of 484.47 g/mol. Its IUPAC name is (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide
PubChem CID95089364
Molecular FormulaC26H23F3N2O4
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C26H23F3N2O4/c1-25(24(33)30-16-17-7-11-20(34-2)12-8-17)15-18-5-3-4-6-22(18)23(32)31(25)19-9-13-21(14-10-19)35-26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,33)/t25-/m1/s1
InChIKeyTUXDRLVEQPENDL-RUZDIDTESA-N
XLogP4.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.47
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide with MolForge

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Related Compounds

(3R)-2-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089346
(3S)-2-(4-ethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93075918
2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120630
(3R)-2-(3,5-dimethoxyphenyl)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089332
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-2-(4-methylsulfanylphenyl)-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089370
(3S)-2-(4-methoxyphenyl)-3-methyl-N-[(2-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089394
2-(4-ethylphenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120615
2-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120617
(3R)-2-[(3,5-dimethoxyphenyl)methyl]-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 93071568
(3S)-N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 95089590
N-benzyl-2-(3-ethylphenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120759
N-benzyl-2-(3-fluorophenyl)-3-methyl-1-oxo-4H-isoquinoline-3-carboxamide
CID 53120763

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide?
The IUPAC name of (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide (CID 95089364) is (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide?
The canonical SMILES for (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide is COc1ccc(CNC(=O)[C@@]2(C)Cc3ccccc3C(=O)N2c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide?
The InChIKey is TUXDRLVEQPENDL-RUZDIDTESA-N. The full InChI is InChI=1S/C26H23F3N2O4/c1-25(24(33)30-16-17-7-11-20(34-2)12-8-17)15-18-5-3-4-6-22(18)23(32)31(25)19-9-13-21(14-10-19)35-26(27,28)29/h3-14H,15-16H2,1-2H3,(H,30,33)/t25-/m1/s1.
What are the key properties of (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide?
(3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide has a molecular weight of 484.47 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(4-methoxyphenyl)methyl]-3-methyl-1-oxo-2-[4-(trifluoromethoxy)phenyl]-4H-isoquinoline-3-carboxamide is sourced from PubChem (CID 95089364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).