2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

C21H18F3NO5S — CID 21084812

IUPAC2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H18F3NO5S/c1-31(29,30)14-8-5-12(6-9-14)13-7-10-18(17(11-13)21(22,23)24)25-19(26)15-3-2-4-16(15)20(27)28/h5-11H,2-4H2,1H3,(H,25,26)(H,27,28)
InChIKeyYRVNUOOIDJMIOU-UHFFFAOYSA-N
MW453.44 g/mol
LogP4.28
Rot. Bonds5

About 2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid

2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid (PubChem CID 21084812) has the molecular formula C21H18F3NO5S and a molecular weight of 453.44 g/mol. Its IUPAC name is 2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
PubChem CID21084812
Molecular FormulaC21H18F3NO5S
Molecular Weight453.44 g/mol
Exact Mass453.09
IUPAC Name2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(C(F)(F)F)c2)cc1
InChIInChI=1S/C21H18F3NO5S/c1-31(29,30)14-8-5-12(6-9-14)13-7-10-18(17(11-13)21(22,23)24)25-19(26)15-3-2-4-16(15)20(27)28/h5-11H,2-4H2,1H3,(H,25,26)(H,27,28)
InChIKeyYRVNUOOIDJMIOU-UHFFFAOYSA-N
XLogP4.28
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.44
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The IUPAC name of 2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid (CID 21084812) is 2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The canonical SMILES for 2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid is CS(=O)(=O)c1ccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
The InChIKey is YRVNUOOIDJMIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO5S/c1-31(29,30)14-8-5-12(6-9-14)13-7-10-18(17(11-13)21(22,23)24)25-19(26)15-3-2-4-16(15)20(27)28/h5-11H,2-4H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid?
2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid has a molecular weight of 453.44 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylsulfonylphenyl)-2-(trifluoromethyl)phenyl]carbamoyl]cyclopentene-1-carboxylic acid is sourced from PubChem (CID 21084812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).