(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

C28H28FNO4S — CID 25102728

IUPAC(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H28FNO4S/c1-18(2)20-10-12-21(13-11-20)26-17-16-24(28(31)32)27(23-6-4-5-7-25(23)29)30(26)35(33,34)22-14-8-19(3)9-15-22/h4-16,18,26-27H,17H2,1-3H3,(H,31,32)/t26-,27-/m0/s1
InChIKeyFOWJVJUSNCLVIV-SVBPBHIXSA-N
MW493.60 g/mol
LogP6.15
Rot. Bonds6

About (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102728) has the molecular formula C28H28FNO4S and a molecular weight of 493.60 g/mol. Its IUPAC name is (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102728
Molecular FormulaC28H28FNO4S
Molecular Weight493.60 g/mol
Exact Mass493.17
IUPAC Name(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H28FNO4S/c1-18(2)20-10-12-21(13-11-20)26-17-16-24(28(31)32)27(23-6-4-5-7-25(23)29)30(26)35(33,34)22-14-8-19(3)9-15-22/h4-16,18,26-27H,17H2,1-3H3,(H,31,32)/t26-,27-/m0/s1
InChIKeyFOWJVJUSNCLVIV-SVBPBHIXSA-N
XLogP6.15
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.60
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102728) is (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is Cc1ccc(S(=O)(=O)N2[C@@H](c3ccccc3F)C(C(=O)O)=CC[C@H]2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is FOWJVJUSNCLVIV-SVBPBHIXSA-N. The full InChI is InChI=1S/C28H28FNO4S/c1-18(2)20-10-12-21(13-11-20)26-17-16-24(28(31)32)27(23-6-4-5-7-25(23)29)30(26)35(33,34)22-14-8-19(3)9-15-22/h4-16,18,26-27H,17H2,1-3H3,(H,31,32)/t26-,27-/m0/s1.
What are the key properties of (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 493.60 g/mol, XLogP of 6.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).