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

C32H29F4NO5S — CID 142450859

IUPAC1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cc(F)cc(C4(C(=O)O)CC4)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C32H29F4NO5S/c1-19-12-20(2)29(21(3)13-19)43(40,41)37(18-27-8-9-28(42-27)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)
InChIKeyOOTCTXQHYFYKSJ-UHFFFAOYSA-N
MW615.65 g/mol
LogP7.54
Rot. Bonds9

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

1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 142450859) has the molecular formula C32H29F4NO5S and a molecular weight of 615.65 g/mol. Its IUPAC name is 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID142450859
Molecular FormulaC32H29F4NO5S
Molecular Weight615.65 g/mol
Exact Mass615.17
IUPAC Name1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cc(F)cc(C4(C(=O)O)CC4)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C32H29F4NO5S/c1-19-12-20(2)29(21(3)13-19)43(40,41)37(18-27-8-9-28(42-27)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)
InChIKeyOOTCTXQHYFYKSJ-UHFFFAOYSA-N
XLogP7.54
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]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)sulfonylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid (CID 142450859) is 1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]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)sulfonylamino]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)sulfonylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is Cc1cc(C)c(S(=O)(=O)N(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)sulfonylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is OOTCTXQHYFYKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29F4NO5S/c1-19-12-20(2)29(21(3)13-19)43(40,41)37(18-27-8-9-28(42-27)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)sulfonylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid?
1-[3-fluoro-5-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 615.65 g/mol, XLogP of 7.54, 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)sulfonylamino]methyl]phenyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 142450859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).