N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide

C29H29ClF6N2O4S — CID 126646349

About N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide

N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide (PubChem CID 126646349) has the molecular formula C29H29ClF6N2O4S and a molecular weight of 651.07 g/mol. Its IUPAC name is N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide.

Molecular Properties

• Compound Name: N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide
• PubChem CID: 126646349
• Molecular Formula: C29H29ClF6N2O4S
• Molecular Weight: 651.07 g/mol
• Exact Mass: 650.14
• IUPAC Name: N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide
• SMILES: CC(=O)NCc1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(F)(F)c2ccc(F)cc2)cc1S(C)(=O)=O
• InChI: InChI=1S/C29H29ClF6N2O4S/c1-19(39)37-16-20-7-12-24(15-26(20)43(2,40)41)42-14-4-13-38(18-28(32,33)22-8-10-23(31)11-9-22)17-21-5-3-6-25(27(21)30)29(34,35)36/h3,5-12,15H,4,13-14,16-18H2,1-2H3,(H,37,39)
• InChIKey: SNROFGIPDGDCEL-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.07
LogP ≤ 5	6.60
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-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide?

The IUPAC name of N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide (CID 126646349) is N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide.

What is the SMILES notation for N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide?

The canonical SMILES for N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide is CC(=O)NCc1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(F)(F)c2ccc(F)cc2)cc1S(C)(=O)=O.

What is the InChIKey of N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide?

The InChIKey is SNROFGIPDGDCEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF6N2O4S/c1-19(39)37-16-20-7-12-24(15-26(20)43(2,40)41)42-14-4-13-38(18-28(32,33)22-8-10-23(31)11-9-22)17-21-5-3-6-25(27(21)30)29(34,35)36/h3,5-12,15H,4,13-14,16-18H2,1-2H3,(H,37,39).

What are the key properties of N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide?

N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide has a molecular weight of 651.07 g/mol, XLogP of 6.60, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2,2-difluoro-2-(4-fluorophenyl)ethyl]amino]propoxy]-2-methylsulfonylphenyl]methyl]acetamide is sourced from PubChem (CID 126646349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).