N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C25H20F3N3O — CID 69095014

About N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 69095014) has the molecular formula C25H20F3N3O and a molecular weight of 435.45 g/mol. Its IUPAC name is N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 69095014
• Molecular Formula: C25H20F3N3O
• Molecular Weight: 435.45 g/mol
• Exact Mass: 435.16
• IUPAC Name: N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: Cc1cc(C#N)ccc1NC(=O)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H20F3N3O/c1-16-14-17(15-29)6-11-22(16)30-24(32)31-13-12-18-4-2-3-5-21(18)23(31)19-7-9-20(10-8-19)25(26,27)28/h2-11,14,23H,12-13H2,1H3,(H,30,32)
• InChIKey: DCRNGINOWDGQNL-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 56.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.45
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 69095014) is N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

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

The canonical SMILES for N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cc1cc(C#N)ccc1NC(=O)N1CCc2ccccc2C1c1ccc(C(F)(F)F)cc1.

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

The InChIKey is DCRNGINOWDGQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F3N3O/c1-16-14-17(15-29)6-11-22(16)30-24(32)31-13-12-18-4-2-3-5-21(18)23(31)19-7-9-20(10-8-19)25(26,27)28/h2-11,14,23H,12-13H2,1H3,(H,30,32).

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

N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 435.45 g/mol, XLogP of 6.07, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyano-2-methylphenyl)-1-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 69095014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).