6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

C37H39F3N2O2 — CID 23440911

About 6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline

6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 23440911) has the molecular formula C37H39F3N2O2 and a molecular weight of 600.73 g/mol. Its IUPAC name is 6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
• PubChem CID: 23440911
• Molecular Formula: C37H39F3N2O2
• Molecular Weight: 600.73 g/mol
• Exact Mass: 600.30
• IUPAC Name: 6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline
• SMILES: CC(Oc1ccc(CC2c3ccc(OCc4ccccc4)cc3CCN2c2ccc(C(F)(F)F)cc2)cc1)C1CCCCN1
• InChI: InChI=1S/C37H39F3N2O2/c1-26(35-9-5-6-21-41-35)44-32-16-10-27(11-17-32)23-36-34-19-18-33(43-25-28-7-3-2-4-8-28)24-29(34)20-22-42(36)31-14-12-30(13-15-31)37(38,39)40/h2-4,7-8,10-19,24,26,35-36,41H,5-6,9,20-23,25H2,1H3
• InChIKey: JBVWVVMWZBEARH-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.73
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline (CID 23440911) is 6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is CC(Oc1ccc(CC2c3ccc(OCc4ccccc4)cc3CCN2c2ccc(C(F)(F)F)cc2)cc1)C1CCCCN1.

What is the InChIKey of 6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?

The InChIKey is JBVWVVMWZBEARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N2O2/c1-26(35-9-5-6-21-41-35)44-32-16-10-27(11-17-32)23-36-34-19-18-33(43-25-28-7-3-2-4-8-28)24-29(34)20-22-42(36)31-14-12-30(13-15-31)37(38,39)40/h2-4,7-8,10-19,24,26,35-36,41H,5-6,9,20-23,25H2,1H3.

What are the key properties of 6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline?

6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 600.73 g/mol, XLogP of 8.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenylmethoxy-1-[[4-(1-piperidin-2-ylethoxy)phenyl]methyl]-2-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 23440911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).