2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid

C30H26F5NO3S — CID 142450877

About 2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid

2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid (PubChem CID 142450877) has the molecular formula C30H26F5NO3S and a molecular weight of 575.60 g/mol. Its IUPAC name is 2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid
• PubChem CID: 142450877
• Molecular Formula: C30H26F5NO3S
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.16
• IUPAC Name: 2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid
• SMILES: Cc1cc(C)c(SN(Cc2ccc(-c3cccc(C(F)(F)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
• InChI: InChI=1S/C30H26F5NO3S/c1-18-13-19(2)27(20(3)14-18)40-36(17-25-11-12-26(39-25)30(33,34)35)16-21-7-9-22(10-8-21)23-5-4-6-24(15-23)29(31,32)28(37)38/h4-15H,16-17H2,1-3H3,(H,37,38)
• InChIKey: QCGOCKPPKNQITB-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 53.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid?

The IUPAC name of 2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid (CID 142450877) is 2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid.

What is the SMILES notation for 2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid?

The canonical SMILES for 2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid is Cc1cc(C)c(SN(Cc2ccc(-c3cccc(C(F)(F)C(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.

What is the InChIKey of 2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid?

The InChIKey is QCGOCKPPKNQITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F5NO3S/c1-18-13-19(2)27(20(3)14-18)40-36(17-25-11-12-26(39-25)30(33,34)35)16-21-7-9-22(10-8-21)23-5-4-6-24(15-23)29(31,32)28(37)38/h4-15H,16-17H2,1-3H3,(H,37,38).

What are the key properties of 2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid?

2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 575.60 g/mol, XLogP of 8.78, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoro-2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 142450877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).