1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C34H32F6N4O3 — CID 66548566

About 1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid

1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 66548566) has the molecular formula C34H32F6N4O3 and a molecular weight of 658.64 g/mol. Its IUPAC name is 1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• PubChem CID: 66548566
• Molecular Formula: C34H32F6N4O3
• Molecular Weight: 658.64 g/mol
• Exact Mass: 658.24
• IUPAC Name: 1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
• SMILES: Cc1ccc(OCc2ccc3c(c2)CCN(C2CCC(C(F)(F)F)CC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1
• InChI: InChI=1S/C34H32F6N4O3/c1-20-5-12-29(26(15-20)28-3-2-4-30(42-28)44-31(34(38,39)40)27(17-41-44)32(45)46)47-19-21-6-7-23-18-43(14-13-22(23)16-21)25-10-8-24(9-11-25)33(35,36)37/h2-7,12,15-17,24-25H,8-11,13-14,18-19H2,1H3,(H,45,46)
• InChIKey: RTQCRPFZPZQIKN-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 80.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.64
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The IUPAC name of 1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 66548566) is 1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

What is the SMILES notation for 1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The canonical SMILES for 1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is Cc1ccc(OCc2ccc3c(c2)CCN(C2CCC(C(F)(F)F)CC2)C3)c(-c2cccc(-n3ncc(C(=O)O)c3C(F)(F)F)n2)c1.

What is the InChIKey of 1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

The InChIKey is RTQCRPFZPZQIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F6N4O3/c1-20-5-12-29(26(15-20)28-3-2-4-30(42-28)44-31(34(38,39)40)27(17-41-44)32(45)46)47-19-21-6-7-23-18-43(14-13-22(23)16-21)25-10-8-24(9-11-25)33(35,36)37/h2-7,12,15-17,24-25H,8-11,13-14,18-19H2,1H3,(H,45,46).

What are the key properties of 1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid?

1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 658.64 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[5-methyl-2-[[2-[4-(trifluoromethyl)cyclohexyl]-3,4-dihydro-1H-isoquinolin-6-yl]methoxy]phenyl]-2-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 66548566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).