(E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

C27H27F3N2O5S — CID 23106395

IUPAC(E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1COc1cc(C(F)(F)F)ccc1N(CC(C)C)S(=O)(=O)c1ccccn1
InChIInChI=1S/C27H27F3N2O5S/c1-18(2)16-32(38(35,36)25-6-4-5-13-31-25)23-11-10-22(27(28,29)30)15-24(23)37-17-21-9-7-20(14-19(21)3)8-12-26(33)34/h4-15,18H,16-17H2,1-3H3,(H,33,34)/b12-8+
InChIKeyUWMYBJNFGCWPEB-XYOKQWHBSA-N
MW548.58 g/mol
LogP5.94
Rot. Bonds10

About (E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid

(E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (PubChem CID 23106395) has the molecular formula C27H27F3N2O5S and a molecular weight of 548.58 g/mol. Its IUPAC name is (E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
PubChem CID23106395
Molecular FormulaC27H27F3N2O5S
Molecular Weight548.58 g/mol
Exact Mass548.16
IUPAC Name(E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
SMILESCc1cc(/C=C/C(=O)O)ccc1COc1cc(C(F)(F)F)ccc1N(CC(C)C)S(=O)(=O)c1ccccn1
InChIInChI=1S/C27H27F3N2O5S/c1-18(2)16-32(38(35,36)25-6-4-5-13-31-25)23-11-10-22(27(28,29)30)15-24(23)37-17-21-9-7-20(14-19(21)3)8-12-26(33)34/h4-15,18H,16-17H2,1-3H3,(H,33,34)/b12-8+
InChIKeyUWMYBJNFGCWPEB-XYOKQWHBSA-N
XLogP5.94
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.58
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid (CID 23106395) is (E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is Cc1cc(/C=C/C(=O)O)ccc1COc1cc(C(F)(F)F)ccc1N(CC(C)C)S(=O)(=O)c1ccccn1.
What is the InChIKey of (E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
The InChIKey is UWMYBJNFGCWPEB-XYOKQWHBSA-N. The full InChI is InChI=1S/C27H27F3N2O5S/c1-18(2)16-32(38(35,36)25-6-4-5-13-31-25)23-11-10-22(27(28,29)30)15-24(23)37-17-21-9-7-20(14-19(21)3)8-12-26(33)34/h4-15,18H,16-17H2,1-3H3,(H,33,34)/b12-8+.
What are the key properties of (E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid?
(E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid has a molecular weight of 548.58 g/mol, XLogP of 5.94, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-4-[[2-[2-methylpropyl(pyridin-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23106395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).