1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid

C32H29F4NO3S — CID 142451015

About 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid

1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 142451015) has the molecular formula C32H29F4NO3S and a molecular weight of 583.65 g/mol. Its IUPAC name is 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• PubChem CID: 142451015
• Molecular Formula: C32H29F4NO3S
• Molecular Weight: 583.65 g/mol
• Exact Mass: 583.18
• IUPAC Name: 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
• SMILES: Cc1cc(C)c(SN(Cc2ccc(-c3cc(F)cc(C4(C(=O)O)CC4)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
• InChI: InChI=1S/C32H29F4NO3S/c1-19-12-20(2)29(21(3)13-19)41-37(18-27-8-9-28(40-27)32(34,35)36)17-22-4-6-23(7-5-22)24-14-25(16-26(33)15-24)31(10-11-31)30(38)39/h4-9,12-16H,10-11,17-18H2,1-3H3,(H,38,39)
• InChIKey: PNUYQBVZDVABTF-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 53.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.65
LogP ≤ 5	8.86
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 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 142451015) is 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(C)c(SN(Cc2ccc(-c3cc(F)cc(C4(C(=O)O)CC4)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.

What is the InChIKey of 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

The InChIKey is PNUYQBVZDVABTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4NO3S/c1-19-12-20(2)29(21(3)13-19)41-37(18-27-8-9-28(40-27)32(34,35)36)17-22-4-6-23(7-5-22)24-14-25(16-26(33)15-24)31(10-11-31)30(38)39/h4-9,12-16H,10-11,17-18H2,1-3H3,(H,38,39).

What are the key properties of 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?

1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 583.65 g/mol, XLogP of 8.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfanylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 142451015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).