(1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

C20H20F3NO5S — CID 68791032

IUPAC(1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cncc(C)c3)cc2C(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C20H20F3NO5S/c1-11-5-13(10-24-9-11)12-3-4-18(16(6-12)20(21,22)23)30(27,28)14-7-15(19(25)26)17(8-14)29-2/h3-6,9-10,14-15,17H,7-8H2,1-2H3,(H,25,26)/t14-,15-,17-/m0/s1
InChIKeyGPKOXSVNSXKOLZ-ZOBUZTSGSA-N
MW443.44 g/mol
LogP3.73
Rot. Bonds5

About (1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid

(1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (PubChem CID 68791032) has the molecular formula C20H20F3NO5S and a molecular weight of 443.44 g/mol. Its IUPAC name is (1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
PubChem CID68791032
Molecular FormulaC20H20F3NO5S
Molecular Weight443.44 g/mol
Exact Mass443.10
IUPAC Name(1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid
SMILESCO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cncc(C)c3)cc2C(F)(F)F)C[C@@H]1C(=O)O
InChIInChI=1S/C20H20F3NO5S/c1-11-5-13(10-24-9-11)12-3-4-18(16(6-12)20(21,22)23)30(27,28)14-7-15(19(25)26)17(8-14)29-2/h3-6,9-10,14-15,17H,7-8H2,1-2H3,(H,25,26)/t14-,15-,17-/m0/s1
InChIKeyGPKOXSVNSXKOLZ-ZOBUZTSGSA-N
XLogP3.73
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid (CID 68791032) is (1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is CO[C@H]1C[C@@H](S(=O)(=O)c2ccc(-c3cncc(C)c3)cc2C(F)(F)F)C[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
The InChIKey is GPKOXSVNSXKOLZ-ZOBUZTSGSA-N. The full InChI is InChI=1S/C20H20F3NO5S/c1-11-5-13(10-24-9-11)12-3-4-18(16(6-12)20(21,22)23)30(27,28)14-7-15(19(25)26)17(8-14)29-2/h3-6,9-10,14-15,17H,7-8H2,1-2H3,(H,25,26)/t14-,15-,17-/m0/s1.
What are the key properties of (1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid?
(1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid has a molecular weight of 443.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S)-2-methoxy-4-[4-(5-methyl-3-pyridinyl)-2-(trifluoromethyl)phenyl]sulfonylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 68791032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).