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

C32H32F3NO5S — CID 137433694

IUPAC2-[3-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
SMILESCc1cc(C)c(CN(Cc2ccc(C(F)(F)F)o2)Cc2ccc(-c3cccc(S(=O)(=O)CC(=O)O)c3)cc2C)c(C)c1
InChIInChI=1S/C32H32F3NO5S/c1-20-12-22(3)29(23(4)13-20)18-36(17-27-10-11-30(41-27)32(33,34)35)16-26-9-8-25(14-21(26)2)24-6-5-7-28(15-24)42(39,40)19-31(37)38/h5-15H,16-19H2,1-4H3,(H,37,38)
InChIKeyCQNYRJHXEQPEQO-UHFFFAOYSA-N
MW599.67 g/mol
LogP7.26
Rot. Bonds10

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

2-[3-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid (PubChem CID 137433694) has the molecular formula C32H32F3NO5S and a molecular weight of 599.67 g/mol. Its IUPAC name is 2-[3-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[3-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
PubChem CID137433694
Molecular FormulaC32H32F3NO5S
Molecular Weight599.67 g/mol
Exact Mass599.20
IUPAC Name2-[3-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid
SMILESCc1cc(C)c(CN(Cc2ccc(C(F)(F)F)o2)Cc2ccc(-c3cccc(S(=O)(=O)CC(=O)O)c3)cc2C)c(C)c1
InChIInChI=1S/C32H32F3NO5S/c1-20-12-22(3)29(23(4)13-20)18-36(17-27-10-11-30(41-27)32(33,34)35)16-26-9-8-25(14-21(26)2)24-6-5-7-28(15-24)42(39,40)19-31(37)38/h5-15H,16-19H2,1-4H3,(H,37,38)
InChIKeyCQNYRJHXEQPEQO-UHFFFAOYSA-N
XLogP7.26
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.67
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?
The IUPAC name of 2-[3-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid (CID 137433694) is 2-[3-[3-methyl-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-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?
The canonical SMILES for 2-[3-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid is Cc1cc(C)c(CN(Cc2ccc(C(F)(F)F)o2)Cc2ccc(-c3cccc(S(=O)(=O)CC(=O)O)c3)cc2C)c(C)c1.
What is the InChIKey of 2-[3-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?
The InChIKey is CQNYRJHXEQPEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3NO5S/c1-20-12-22(3)29(23(4)13-20)18-36(17-27-10-11-30(41-27)32(33,34)35)16-26-9-8-25(14-21(26)2)24-6-5-7-28(15-24)42(39,40)19-31(37)38/h5-15H,16-19H2,1-4H3,(H,37,38).
What are the key properties of 2-[3-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid?
2-[3-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid has a molecular weight of 599.67 g/mol, XLogP of 7.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-methyl-4-[[[5-(trifluoromethyl)furan-2-yl]methyl-[(2,4,6-trimethylphenyl)methyl]amino]methyl]phenyl]phenyl]sulfonylacetic acid is sourced from PubChem (CID 137433694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).