N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine

C27H28ClF4NO3S — CID 126646134

About N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine (PubChem CID 126646134) has the molecular formula C27H28ClF4NO3S and a molecular weight of 558.04 g/mol. Its IUPAC name is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine.

Molecular Properties

• Compound Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine
• PubChem CID: 126646134
• Molecular Formula: C27H28ClF4NO3S
• Molecular Weight: 558.04 g/mol
• Exact Mass: 557.14
• IUPAC Name: N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine
• SMILES: CC(CN(CCCOc1cccc(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccc(F)cc1
• InChI: InChI=1S/C27H28ClF4NO3S/c1-19(20-10-12-22(29)13-11-20)17-33(18-21-6-3-9-25(26(21)28)27(30,31)32)14-5-15-36-23-7-4-8-24(16-23)37(2,34)35/h3-4,6-13,16,19H,5,14-15,17-18H2,1-2H3
• InChIKey: GODWBKAURRDQDB-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.04
LogP ≤ 5	6.98
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]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine?

The IUPAC name of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine (CID 126646134) is N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine.

What is the SMILES notation for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine?

The canonical SMILES for N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine is CC(CN(CCCOc1cccc(S(C)(=O)=O)c1)Cc1cccc(C(F)(F)F)c1Cl)c1ccc(F)cc1.

What is the InChIKey of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine?

The InChIKey is GODWBKAURRDQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF4NO3S/c1-19(20-10-12-22(29)13-11-20)17-33(18-21-6-3-9-25(26(21)28)27(30,31)32)14-5-15-36-23-7-4-8-24(16-23)37(2,34)35/h3-4,6-13,16,19H,5,14-15,17-18H2,1-2H3.

What are the key properties of N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine?

N-[[2-chloro-3-(trifluoromethyl)phenyl]methyl]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine has a molecular weight of 558.04 g/mol, XLogP of 6.98, 11 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]-2-(4-fluorophenyl)-N-[3-(3-methylsulfonylphenoxy)propyl]propan-1-amine is sourced from PubChem (CID 126646134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).