3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid

C36H30Cl2F6N2O2 — CID 87832532

About 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid

3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid (PubChem CID 87832532) has the molecular formula C36H30Cl2F6N2O2 and a molecular weight of 707.54 g/mol. Its IUPAC name is 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid
• PubChem CID: 87832532
• Molecular Formula: C36H30Cl2F6N2O2
• Molecular Weight: 707.54 g/mol
• Exact Mass: 706.16
• IUPAC Name: 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid
• SMILES: FC(F)(F)c1ccc(Cn2c(-c3ccccc3)c(CN3CCC(c4c(Cl)cccc4Cl)CC3)c3ccccc32)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C34H29Cl2F3N2.C2HF3O2/c35-29-10-6-11-30(36)32(29)24-17-19-40(20-18-24)22-28-27-9-4-5-12-31(27)41(33(28)25-7-2-1-3-8-25)21-23-13-15-26(16-14-23)34(37,38)39;3-2(4,5)1(6)7/h1-16,24H,17-22H2;(H,6,7)
• InChIKey: GZBFILLRTMQPGO-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 45.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.54
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid (CID 87832532) is 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccc(Cn2c(-c3ccccc3)c(CN3CCC(c4c(Cl)cccc4Cl)CC3)c3ccccc32)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid?

The InChIKey is GZBFILLRTMQPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29Cl2F3N2.C2HF3O2/c35-29-10-6-11-30(36)32(29)24-17-19-40(20-18-24)22-28-27-9-4-5-12-31(27)41(33(28)25-7-2-1-3-8-25)21-23-13-15-26(16-14-23)34(37,38)39;3-2(4,5)1(6)7/h1-16,24H,17-22H2;(H,6,7).

What are the key properties of 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid?

3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid has a molecular weight of 707.54 g/mol, XLogP of 10.70, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(2,6-dichlorophenyl)piperidin-1-yl]methyl]-2-phenyl-1-[[4-(trifluoromethyl)phenyl]methyl]indole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87832532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).