3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid

C29H28F3NO5S — CID 174499645

IUPAC3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)C1(OCc2ccc3ccccc3c2)C=CC(c2ccccc2)=CC1C(F)(F)F)C(=O)O
InChIInChI=1S/C29H28F3NO5S/c1-19(2)26(27(34)35)33-39(36,37)28(38-18-20-12-13-22-10-6-7-11-23(22)16-20)15-14-24(17-25(28)29(30,31)32)21-8-4-3-5-9-21/h3-17,19,25-26,33H,18H2,1-2H3,(H,34,35)
InChIKeyGJOGQJOKONQMSY-UHFFFAOYSA-N
MW559.61 g/mol
LogP5.91
Rot. Bonds9

About 3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid

3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid (PubChem CID 174499645) has the molecular formula C29H28F3NO5S and a molecular weight of 559.61 g/mol. Its IUPAC name is 3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid
PubChem CID174499645
Molecular FormulaC29H28F3NO5S
Molecular Weight559.61 g/mol
Exact Mass559.16
IUPAC Name3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid
SMILESCC(C)C(NS(=O)(=O)C1(OCc2ccc3ccccc3c2)C=CC(c2ccccc2)=CC1C(F)(F)F)C(=O)O
InChIInChI=1S/C29H28F3NO5S/c1-19(2)26(27(34)35)33-39(36,37)28(38-18-20-12-13-22-10-6-7-11-23(22)16-20)15-14-24(17-25(28)29(30,31)32)21-8-4-3-5-9-21/h3-17,19,25-26,33H,18H2,1-2H3,(H,34,35)
InChIKeyGJOGQJOKONQMSY-UHFFFAOYSA-N
XLogP5.91
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.61
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid?
The IUPAC name of 3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid (CID 174499645) is 3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid is CC(C)C(NS(=O)(=O)C1(OCc2ccc3ccccc3c2)C=CC(c2ccccc2)=CC1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid?
The InChIKey is GJOGQJOKONQMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3NO5S/c1-19(2)26(27(34)35)33-39(36,37)28(38-18-20-12-13-22-10-6-7-11-23(22)16-20)15-14-24(17-25(28)29(30,31)32)21-8-4-3-5-9-21/h3-17,19,25-26,33H,18H2,1-2H3,(H,34,35).
What are the key properties of 3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid?
3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid has a molecular weight of 559.61 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[1-(naphthalen-2-ylmethoxy)-4-phenyl-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]sulfonylamino]butanoic acid is sourced from PubChem (CID 174499645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).