(1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C26H25F3N2O3 — CID 92772837

About (1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

(1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 92772837) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is (1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: (1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 92772837
• Molecular Formula: C26H25F3N2O3
• Molecular Weight: 470.49 g/mol
• Exact Mass: 470.18
• IUPAC Name: (1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: COc1cc2c(cc1OC)[C@H](c1cccc(C(F)(F)F)c1)N(C(=O)Nc1ccc(C)cc1)CC2
• InChI: InChI=1S/C26H25F3N2O3/c1-16-7-9-20(10-8-16)30-25(32)31-12-11-17-14-22(33-2)23(34-3)15-21(17)24(31)18-5-4-6-19(13-18)26(27,28)29/h4-10,13-15,24H,11-12H2,1-3H3,(H,30,32)/t24-/m0/s1
• InChIKey: JPJJFOYQDXVFMK-DEOSSOPVSA-N
• XLogP: 6.21
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.49
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of (1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 92772837) is (1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for (1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for (1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is COc1cc2c(cc1OC)[C@H](c1cccc(C(F)(F)F)c1)N(C(=O)Nc1ccc(C)cc1)CC2.

What is the InChIKey of (1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is JPJJFOYQDXVFMK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H25F3N2O3/c1-16-7-9-20(10-8-16)30-25(32)31-12-11-17-14-22(33-2)23(34-3)15-21(17)24(31)18-5-4-6-19(13-18)26(27,28)29/h4-10,13-15,24H,11-12H2,1-3H3,(H,30,32)/t24-/m0/s1.

What are the key properties of (1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

(1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 470.49 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-6,7-dimethoxy-N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 92772837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).