methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate

C30H32ClF4NO5S — CID 126646699

About methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate

methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate (PubChem CID 126646699) has the molecular formula C30H32ClF4NO5S and a molecular weight of 630.10 g/mol. Its IUPAC name is methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate
• PubChem CID: 126646699
• Molecular Formula: C30H32ClF4NO5S
• Molecular Weight: 630.10 g/mol
• Exact Mass: 629.16
• IUPAC Name: methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate
• SMILES: COC(=O)c1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(C)(C)c2ccc(F)cc2)cc1S(C)(=O)=O
• InChI: InChI=1S/C30H32ClF4NO5S/c1-29(2,21-9-11-22(32)12-10-21)19-36(18-20-7-5-8-25(27(20)31)30(33,34)35)15-6-16-41-23-13-14-24(28(37)40-3)26(17-23)42(4,38)39/h5,7-14,17H,6,15-16,18-19H2,1-4H3
• InChIKey: SASODFPFTSMWJT-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 72.91 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.10
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate?

The IUPAC name of methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate (CID 126646699) is methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate.

What is the SMILES notation for methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate?

The canonical SMILES for methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate is COC(=O)c1ccc(OCCCN(Cc2cccc(C(F)(F)F)c2Cl)CC(C)(C)c2ccc(F)cc2)cc1S(C)(=O)=O.

What is the InChIKey of methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate?

The InChIKey is SASODFPFTSMWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClF4NO5S/c1-29(2,21-9-11-22(32)12-10-21)19-36(18-20-7-5-8-25(27(20)31)30(33,34)35)15-6-16-41-23-13-14-24(28(37)40-3)26(17-23)42(4,38)39/h5,7-14,17H,6,15-16,18-19H2,1-4H3.

What are the key properties of methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate?

methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate has a molecular weight of 630.10 g/mol, XLogP of 6.94, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[[2-chloro-3-(trifluoromethyl)phenyl]methyl-[2-(4-fluorophenyl)-2-methylpropyl]amino]propoxy]-2-methylsulfonylbenzoate is sourced from PubChem (CID 126646699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).