2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid

C31H30F3NO5S — CID 137425175

IUPAC2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
SMILESCc1cc(C)c(CN(Cc2ccc(-c3cccc(S(=O)(=O)CC(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C31H30F3NO5S/c1-20-13-21(2)28(22(3)14-20)18-35(17-26-11-12-29(40-26)31(32,33)34)16-23-7-9-24(10-8-23)25-5-4-6-27(15-25)41(38,39)19-30(36)37/h4-15H,16-19H2,1-3H3,(H,36,37)
InChIKeyYXNMDLKWEFVBGR-UHFFFAOYSA-N
MW585.64 g/mol
LogP6.95
Rot. Bonds10

About 2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid

2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 137425175) has the molecular formula C31H30F3NO5S and a molecular weight of 585.64 g/mol. Its IUPAC name is 2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
PubChem CID137425175
Molecular FormulaC31H30F3NO5S
Molecular Weight585.64 g/mol
Exact Mass585.18
IUPAC Name2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
SMILESCc1cc(C)c(CN(Cc2ccc(-c3cccc(S(=O)(=O)CC(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1
InChIInChI=1S/C31H30F3NO5S/c1-20-13-21(2)28(22(3)14-20)18-35(17-26-11-12-29(40-26)31(32,33)34)16-23-7-9-24(10-8-23)25-5-4-6-27(15-25)41(38,39)19-30(36)37/h4-15H,16-19H2,1-3H3,(H,36,37)
InChIKeyYXNMDLKWEFVBGR-UHFFFAOYSA-N
XLogP6.95
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.64
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid (CID 137425175) is 2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid.
What is the SMILES notation for 2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid is Cc1cc(C)c(CN(Cc2ccc(-c3cccc(S(=O)(=O)CC(=O)O)c3)cc2)Cc2ccc(C(F)(F)F)o2)c(C)c1.
What is the InChIKey of 2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is YXNMDLKWEFVBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3NO5S/c1-20-13-21(2)28(22(3)14-20)18-35(17-26-11-12-29(40-26)31(32,33)34)16-23-7-9-24(10-8-23)25-5-4-6-27(15-25)41(38,39)19-30(36)37/h4-15H,16-19H2,1-3H3,(H,36,37).
What are the key properties of 2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?
2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 585.64 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 137425175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).