3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

C32H34ClF3N4O — CID 129201245

About 3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine

3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (PubChem CID 129201245) has the molecular formula C32H34ClF3N4O and a molecular weight of 583.10 g/mol. Its IUPAC name is 3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

Molecular Properties

• Compound Name: 3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• PubChem CID: 129201245
• Molecular Formula: C32H34ClF3N4O
• Molecular Weight: 583.10 g/mol
• Exact Mass: 582.24
• IUPAC Name: 3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine
• SMILES: NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC(C3)N(Cc3ccccc3Cl)C4)ccc21
• InChI: InChI=1S/C32H34ClF3N4O/c33-30-5-2-1-4-25(30)19-40-18-23-14-26(40)20-38(17-23)16-22-6-11-31-28(15-22)29(21-39(31)13-3-12-37)24-7-9-27(10-8-24)41-32(34,35)36/h1-2,4-11,15,21,23,26H,3,12-14,16-20,37H2
• InChIKey: UTWQGROXRPXDLC-UHFFFAOYSA-N
• XLogP: 6.92
• TPSA: 46.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.10
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The IUPAC name of 3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine (CID 129201245) is 3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine.

What is the SMILES notation for 3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The canonical SMILES for 3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CC4CC(C3)N(Cc3ccccc3Cl)C4)ccc21.

What is the InChIKey of 3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

The InChIKey is UTWQGROXRPXDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClF3N4O/c33-30-5-2-1-4-25(30)19-40-18-23-14-26(40)20-38(17-23)16-22-6-11-31-28(15-22)29(21-39(31)13-3-12-37)24-7-9-27(10-8-24)41-32(34,35)36/h1-2,4-11,15,21,23,26H,3,12-14,16-20,37H2.

What are the key properties of 3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine?

3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine has a molecular weight of 583.10 g/mol, XLogP of 6.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[6-[(2-chlorophenyl)methyl]-3,6-diazabicyclo[3.2.1]octan-3-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]propan-1-amine is sourced from PubChem (CID 129201245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).