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

C39H41ClF3N3OS — CID 11239395

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

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-(2-thiomorpholin-4-ylethyl)indol-4-yl]oxypropan-1-amine (PubChem CID 11239395) has the molecular formula C39H41ClF3N3OS and a molecular weight of 692.29 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-(2-thiomorpholin-4-ylethyl)indol-4-yl]oxypropan-1-amine.

Molecular Properties

• Compound Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-(2-thiomorpholin-4-ylethyl)indol-4-yl]oxypropan-1-amine
• PubChem CID: 11239395
• Molecular Formula: C39H41ClF3N3OS
• Molecular Weight: 692.29 g/mol
• Exact Mass: 691.26
• IUPAC Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-(2-thiomorpholin-4-ylethyl)indol-4-yl]oxypropan-1-amine
• SMILES: FC(F)(F)c1cccc(CN(CCCOc2cccc3c2ccn3CCN2CCSCC2)CC(c2ccccc2)c2ccccc2)c1Cl
• InChI: InChI=1S/C39H41ClF3N3OS/c40-38-32(14-7-15-35(38)39(41,42)43)28-45(29-34(30-10-3-1-4-11-30)31-12-5-2-6-13-31)19-9-25-47-37-17-8-16-36-33(37)18-20-46(36)22-21-44-23-26-48-27-24-44/h1-8,10-18,20,34H,9,19,21-29H2
• InChIKey: WJLUZNUUUWCDCF-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 20.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.29
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
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-thiomorpholin-4-ylethyl)indol-4-yl]oxypropan-1-amine?

The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-(2-thiomorpholin-4-ylethyl)indol-4-yl]oxypropan-1-amine (CID 11239395) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-(2-thiomorpholin-4-ylethyl)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-thiomorpholin-4-ylethyl)indol-4-yl]oxypropan-1-amine?

The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-(2-thiomorpholin-4-ylethyl)indol-4-yl]oxypropan-1-amine is FC(F)(F)c1cccc(CN(CCCOc2cccc3c2ccn3CCN2CCSCC2)CC(c2ccccc2)c2ccccc2)c1Cl.

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

The InChIKey is WJLUZNUUUWCDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClF3N3OS/c40-38-32(14-7-15-35(38)39(41,42)43)28-45(29-34(30-10-3-1-4-11-30)31-12-5-2-6-13-31)19-9-25-47-37-17-8-16-36-33(37)18-20-46(36)22-21-44-23-26-48-27-24-44/h1-8,10-18,20,34H,9,19,21-29H2.

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

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[1-(2-thiomorpholin-4-ylethyl)indol-4-yl]oxypropan-1-amine has a molecular weight of 692.29 g/mol, XLogP of 9.47, 14 rotatable bonds, 0 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-thiomorpholin-4-ylethyl)indol-4-yl]oxypropan-1-amine is sourced from PubChem (CID 11239395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).