3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine

C31H33ClF3N3O2 — CID 145323450

About 3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine

3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine (PubChem CID 145323450) has the molecular formula C31H33ClF3N3O2 and a molecular weight of 572.07 g/mol. Its IUPAC name is 3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine.

Molecular Properties

• Compound Name: 3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine
• PubChem CID: 145323450
• Molecular Formula: C31H33ClF3N3O2
• Molecular Weight: 572.07 g/mol
• Exact Mass: 571.22
• IUPAC Name: 3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine
• SMILES: CNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC(Oc4ccccc4Cl)CC3)ccc21
• InChI: InChI=1S/C31H33ClF3N3O2/c1-36-15-4-16-38-21-27(23-8-10-25(11-9-23)40-31(33,34)35)26-19-22(7-12-29(26)38)20-37-17-13-24(14-18-37)39-30-6-3-2-5-28(30)32/h2-3,5-12,19,21,24,36H,4,13-18,20H2,1H3
• InChIKey: KUWJRYOKOVCBOL-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 38.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.07
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine?

The IUPAC name of 3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine (CID 145323450) is 3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine.

What is the SMILES notation for 3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine?

The canonical SMILES for 3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine is CNCCCn1cc(-c2ccc(OC(F)(F)F)cc2)c2cc(CN3CCC(Oc4ccccc4Cl)CC3)ccc21.

What is the InChIKey of 3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine?

The InChIKey is KUWJRYOKOVCBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClF3N3O2/c1-36-15-4-16-38-21-27(23-8-10-25(11-9-23)40-31(33,34)35)26-19-22(7-12-29(26)38)20-37-17-13-24(14-18-37)39-30-6-3-2-5-28(30)32/h2-3,5-12,19,21,24,36H,4,13-18,20H2,1H3.

What are the key properties of 3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine?

3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine has a molecular weight of 572.07 g/mol, XLogP of 7.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[[4-(2-chlorophenoxy)piperidin-1-yl]methyl]-3-[4-(trifluoromethoxy)phenyl]indol-1-yl]-N-methylpropan-1-amine is sourced from PubChem (CID 145323450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).