N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C23H17F3N4O2 — CID 169116159

About N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 169116159) has the molecular formula C23H17F3N4O2 and a molecular weight of 438.41 g/mol. Its IUPAC name is N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• PubChem CID: 169116159
• Molecular Formula: C23H17F3N4O2
• Molecular Weight: 438.41 g/mol
• Exact Mass: 438.13
• IUPAC Name: N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide
• SMILES: N#Cc1ccncc1NC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1
• InChI: InChI=1S/C23H17F3N4O2/c24-23(25,26)18-2-5-19(6-3-18)32-20-4-1-15-8-10-30(14-17(15)11-20)22(31)29-21-13-28-9-7-16(21)12-27/h1-7,9,11,13H,8,10,14H2,(H,29,31)
• InChIKey: BAVZOEBWMSXALF-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 78.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.41
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The IUPAC name of N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 169116159) is N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

What is the SMILES notation for N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The canonical SMILES for N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is N#Cc1ccncc1NC(=O)N1CCc2ccc(Oc3ccc(C(F)(F)F)cc3)cc2C1.

What is the InChIKey of N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

The InChIKey is BAVZOEBWMSXALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O2/c24-23(25,26)18-2-5-19(6-3-18)32-20-4-1-15-8-10-30(14-17(15)11-20)22(31)29-21-13-28-9-7-16(21)12-27/h1-7,9,11,13H,8,10,14H2,(H,29,31).

What are the key properties of N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide?

N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 438.41 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-cyano-3-pyridinyl)-7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 169116159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).