3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid

C19H16F3NO4S — CID 22917568

IUPAC3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(C(=O)O)C2)cn1
InChIInChI=1S/C19H16F3NO4S/c1-28(26,27)17-7-4-12(10-23-17)16-9-13(18(24)25)8-15(16)11-2-5-14(6-3-11)19(20,21)22/h2-7,10,13H,8-9H2,1H3,(H,24,25)
InChIKeyXPWSTWZNQZMIMH-UHFFFAOYSA-N
MW411.40 g/mol
LogP3.91
Rot. Bonds4

About 3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid

3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid (PubChem CID 22917568) has the molecular formula C19H16F3NO4S and a molecular weight of 411.40 g/mol. Its IUPAC name is 3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid
PubChem CID22917568
Molecular FormulaC19H16F3NO4S
Molecular Weight411.40 g/mol
Exact Mass411.08
IUPAC Name3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid
SMILESCS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(C(=O)O)C2)cn1
InChIInChI=1S/C19H16F3NO4S/c1-28(26,27)17-7-4-12(10-23-17)16-9-13(18(24)25)8-15(16)11-2-5-14(6-3-11)19(20,21)22/h2-7,10,13H,8-9H2,1H3,(H,24,25)
InChIKeyXPWSTWZNQZMIMH-UHFFFAOYSA-N
XLogP3.91
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid?
The IUPAC name of 3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid (CID 22917568) is 3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid.
What is the SMILES notation for 3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid?
The canonical SMILES for 3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid is CS(=O)(=O)c1ccc(C2=C(c3ccc(C(F)(F)F)cc3)CC(C(=O)O)C2)cn1.
What is the InChIKey of 3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid?
The InChIKey is XPWSTWZNQZMIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3NO4S/c1-28(26,27)17-7-4-12(10-23-17)16-9-13(18(24)25)8-15(16)11-2-5-14(6-3-11)19(20,21)22/h2-7,10,13H,8-9H2,1H3,(H,24,25).
What are the key properties of 3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid?
3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid has a molecular weight of 411.40 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methylsulfonyl-3-pyridinyl)-4-[4-(trifluoromethyl)phenyl]cyclopent-3-ene-1-carboxylic acid is sourced from PubChem (CID 22917568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).