N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine

C30H34ClF3N2O3S — CID 118224535

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine (PubChem CID 118224535) has the molecular formula C30H34ClF3N2O3S and a molecular weight of 595.13 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine.

Molecular Properties

• Compound Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine
• PubChem CID: 118224535
• Molecular Formula: C30H34ClF3N2O3S
• Molecular Weight: 595.13 g/mol
• Exact Mass: 594.19
• IUPAC Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine
• SMILES: CS(=O)(=O)N1CC[C@H](OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)C1
• InChI: InChI=1S/C30H34ClF3N2O3S/c1-40(37,38)36-18-16-26(21-36)39-19-9-17-35(20-25-14-8-15-28(29(25)31)30(32,33)34)22-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-8,10-15,26-27H,9,16-22H2,1H3/t26-/m0/s1
• InChIKey: NNHBXONJWKWSAC-SANMLTNESA-N
• XLogP: 6.43
• TPSA: 49.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.13
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine?

The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine (CID 118224535) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine.

What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine?

The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine is CS(=O)(=O)N1CC[C@H](OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(c2ccccc2)c2ccccc2)C1.

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

The InChIKey is NNHBXONJWKWSAC-SANMLTNESA-N. The full InChI is InChI=1S/C30H34ClF3N2O3S/c1-40(37,38)36-18-16-26(21-36)39-19-9-17-35(20-25-14-8-15-28(29(25)31)30(32,33)34)22-27(23-10-4-2-5-11-23)24-12-6-3-7-13-24/h2-8,10-15,26-27H,9,16-22H2,1H3/t26-/m0/s1.

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

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine has a molecular weight of 595.13 g/mol, XLogP of 6.43, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-N-(2,2-diphenylethyl)-3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]oxypropan-1-amine is sourced from PubChem (CID 118224535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).