3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid

C26H28F3NO6S — CID 162621106

IUPAC3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCc2ccc(CCC(=O)O)cc2)o1
InChIInChI=1S/C26H28F3NO6S/c1-17(2)15-30(37(33,34)25-13-4-18(3)36-25)22-11-10-21(26(27,28)29)14-23(22)35-16-20-7-5-19(6-8-20)9-12-24(31)32/h4-8,10-11,13-14,17H,9,12,15-16H2,1-3H3,(H,31,32)
InChIKeyNVAOOTORCOZXMO-UHFFFAOYSA-N
MW539.57 g/mol
LogP6.05
Rot. Bonds11

About 3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid

3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid (PubChem CID 162621106) has the molecular formula C26H28F3NO6S and a molecular weight of 539.57 g/mol. Its IUPAC name is 3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
PubChem CID162621106
Molecular FormulaC26H28F3NO6S
Molecular Weight539.57 g/mol
Exact Mass539.16
IUPAC Name3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCc2ccc(CCC(=O)O)cc2)o1
InChIInChI=1S/C26H28F3NO6S/c1-17(2)15-30(37(33,34)25-13-4-18(3)36-25)22-11-10-21(26(27,28)29)14-23(22)35-16-20-7-5-19(6-8-20)9-12-24(31)32/h4-8,10-11,13-14,17H,9,12,15-16H2,1-3H3,(H,31,32)
InChIKeyNVAOOTORCOZXMO-UHFFFAOYSA-N
XLogP6.05
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.57
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid (CID 162621106) is 3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)c2ccc(C(F)(F)F)cc2OCc2ccc(CCC(=O)O)cc2)o1.
What is the InChIKey of 3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid?
The InChIKey is NVAOOTORCOZXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3NO6S/c1-17(2)15-30(37(33,34)25-13-4-18(3)36-25)22-11-10-21(26(27,28)29)14-23(22)35-16-20-7-5-19(6-8-20)9-12-24(31)32/h4-8,10-11,13-14,17H,9,12,15-16H2,1-3H3,(H,31,32).
What are the key properties of 3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid?
3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid has a molecular weight of 539.57 g/mol, XLogP of 6.05, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]propanoic acid is sourced from PubChem (CID 162621106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).