N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine

C40H39ClF3N3O2 — CID 11193271

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine (PubChem CID 11193271) has the molecular formula C40H39ClF3N3O2 and a molecular weight of 686.22 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine.

Molecular Properties

• Compound Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine
• PubChem CID: 11193271
• Molecular Formula: C40H39ClF3N3O2
• Molecular Weight: 686.22 g/mol
• Exact Mass: 685.27
• IUPAC Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine
• SMILES: FC(F)(F)c1cccc(CN(CCCOc2cccc3c2ccn3CCNCc2ccco2)CC(c2ccccc2)c2ccccc2)c1Cl
• InChI: InChI=1S/C40H39ClF3N3O2/c41-39-32(15-7-17-36(39)40(42,43)44)28-46(29-35(30-11-3-1-4-12-30)31-13-5-2-6-14-31)22-10-26-49-38-19-8-18-37-34(38)20-23-47(37)24-21-45-27-33-16-9-25-48-33/h1-9,11-20,23,25,35,45H,10,21-22,24,26-29H2
• InChIKey: CXRJPDHKGZOLKP-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 42.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.22
LogP ≤ 5	9.80
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 N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine?

The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine (CID 11193271) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine.

What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine?

The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine is FC(F)(F)c1cccc(CN(CCCOc2cccc3c2ccn3CCNCc2ccco2)CC(c2ccccc2)c2ccccc2)c1Cl.

What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine?

The InChIKey is CXRJPDHKGZOLKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39ClF3N3O2/c41-39-32(15-7-17-36(39)40(42,43)44)28-46(29-35(30-11-3-1-4-12-30)31-13-5-2-6-14-31)22-10-26-49-38-19-8-18-37-34(38)20-23-47(37)24-21-45-27-33-16-9-25-48-33/h1-9,11-20,23,25,35,45H,10,21-22,24,26-29H2.

What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine?

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine has a molecular weight of 686.22 g/mol, XLogP of 9.80, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-[2-(furan-2-ylmethylamino)ethyl]indol-4-yl]oxypropan-1-amine is sourced from PubChem (CID 11193271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).