N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C34H30F3N5O2 — CID 86754924

About N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 86754924) has the molecular formula C34H30F3N5O2 and a molecular weight of 597.64 g/mol. Its IUPAC name is N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 86754924
• Molecular Formula: C34H30F3N5O2
• Molecular Weight: 597.64 g/mol
• Exact Mass: 597.24
• IUPAC Name: N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
• SMILES: COc1ccc(Cn2ncnc2CN2CCc3cc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3C2)cc1
• InChI: InChI=1S/C34H30F3N5O2/c1-44-29-14-6-23(7-15-29)19-42-32(38-22-39-42)21-41-17-16-25-18-28(13-10-26(25)20-41)40-33(43)31-5-3-2-4-30(31)24-8-11-27(12-9-24)34(35,36)37/h2-15,18,22H,16-17,19-21H2,1H3,(H,40,43)
• InChIKey: NFUIQHCSRWSFGS-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.64
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 86754924) is N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is COc1ccc(Cn2ncnc2CN2CCc3cc(NC(=O)c4ccccc4-c4ccc(C(F)(F)F)cc4)ccc3C2)cc1.

What is the InChIKey of N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

The InChIKey is NFUIQHCSRWSFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O2/c1-44-29-14-6-23(7-15-29)19-42-32(38-22-39-42)21-41-17-16-25-18-28(13-10-26(25)20-41)40-33(43)31-5-3-2-4-30(31)24-8-11-27(12-9-24)34(35,36)37/h2-15,18,22H,16-17,19-21H2,1H3,(H,40,43).

What are the key properties of N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?

N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 597.64 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[2-[(4-methoxyphenyl)methyl]-1,2,4-triazol-3-yl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 86754924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).