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

C31H30F3NO5S — CID 142450835

IUPAC2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(CC(=O)O)c3)cc2)C(C)c2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C31H30F3NO5S/c1-19-14-20(2)30(21(3)15-19)41(38,39)35(22(4)27-12-13-28(40-27)31(32,33)34)18-23-8-10-25(11-9-23)26-7-5-6-24(16-26)17-29(36)37/h5-16,22H,17-18H2,1-4H3,(H,36,37)
InChIKeyKLFGGVGOSUUHIO-UHFFFAOYSA-N
MW585.64 g/mol
LogP7.47
Rot. Bonds9

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

2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid (PubChem CID 142450835) has the molecular formula C31H30F3NO5S and a molecular weight of 585.64 g/mol. Its IUPAC name is 2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid
PubChem CID142450835
Molecular FormulaC31H30F3NO5S
Molecular Weight585.64 g/mol
Exact Mass585.18
IUPAC Name2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid
SMILESCc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(CC(=O)O)c3)cc2)C(C)c2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C31H30F3NO5S/c1-19-14-20(2)30(21(3)15-19)41(38,39)35(22(4)27-12-13-28(40-27)31(32,33)34)18-23-8-10-25(11-9-23)26-7-5-6-24(16-26)17-29(36)37/h5-16,22H,17-18H2,1-4H3,(H,36,37)
InChIKeyKLFGGVGOSUUHIO-UHFFFAOYSA-N
XLogP7.47
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid (CID 142450835) is 2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid is Cc1cc(C)c(S(=O)(=O)N(Cc2ccc(-c3cccc(CC(=O)O)c3)cc2)C(C)c2ccc(C(F)(F)F)o2)c(C)c1.
What is the InChIKey of 2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid?
The InChIKey is KLFGGVGOSUUHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO5S/c1-19-14-20(2)30(21(3)15-19)41(38,39)35(22(4)27-12-13-28(40-27)31(32,33)34)18-23-8-10-25(11-9-23)26-7-5-6-24(16-26)17-29(36)37/h5-16,22H,17-18H2,1-4H3,(H,36,37).
What are the key properties of 2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid?
2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid has a molecular weight of 585.64 g/mol, XLogP of 7.47, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[1-[5-(trifluoromethyl)furan-2-yl]ethyl-(2,4,6-trimethylphenyl)sulfonylamino]methyl]phenyl]phenyl]acetic acid is sourced from PubChem (CID 142450835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).