(2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

C19H18FNO4S — CID 155530464

IUPAC(2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCS(=O)(=O)N1[C@@H](c2ccc(F)cc2)C(C(=O)O)=CC[C@H]1c1ccccc1
InChIInChI=1S/C19H18FNO4S/c1-26(24,25)21-17(13-5-3-2-4-6-13)12-11-16(19(22)23)18(21)14-7-9-15(20)10-8-14/h2-11,17-18H,12H2,1H3,(H,22,23)/t17-,18-/m0/s1
InChIKeyCNQQYAAUWYKEPA-ROUUACIJSA-N
MW375.42 g/mol
LogP3.28
Rot. Bonds4

About (2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid

(2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 155530464) has the molecular formula C19H18FNO4S and a molecular weight of 375.42 g/mol. Its IUPAC name is (2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID155530464
Molecular FormulaC19H18FNO4S
Molecular Weight375.42 g/mol
Exact Mass375.09
IUPAC Name(2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCS(=O)(=O)N1[C@@H](c2ccc(F)cc2)C(C(=O)O)=CC[C@H]1c1ccccc1
InChIInChI=1S/C19H18FNO4S/c1-26(24,25)21-17(13-5-3-2-4-6-13)12-11-16(19(22)23)18(21)14-7-9-15(20)10-8-14/h2-11,17-18H,12H2,1H3,(H,22,23)/t17-,18-/m0/s1
InChIKeyCNQQYAAUWYKEPA-ROUUACIJSA-N
XLogP3.28
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,6S)-2-(4-chlorophenyl)-6-(4-methylphenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155513675
(2S,6S)-6-(3-chlorophenyl)-2-(4-chlorophenyl)-1-methylsulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656088
(2S,6S)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 6609993
(2S,6S)-1-(benzenesulfonyl)-6-(3-fluorophenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155556896
(2S,6S)-6-(4-fluorophenyl)-1-(2-methoxycarbonylphenyl)sulfonyl-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155559578
(2S,6S)-6-(3-fluorophenyl)-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16655835
(2S,6S)-2-(3,4-dichlorophenyl)-1-(4-methylphenyl)sulfonyl-6-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102724
(2S,6S)-1-(benzenesulfonyl)-6-(3-chlorophenyl)-2-(4-methoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656170
(2S,6S)-2-(4-chlorophenyl)-6-(3-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 59234791
(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 25102728
(2S,6S)-6-(3-chlorophenyl)-2-(4-methylphenyl)-1-(2-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 16656525
(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-(3-methylphenyl)-2-(4-methylphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 155561065

Frequently Asked Questions

What is the IUPAC name of (2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 155530464) is (2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is CS(=O)(=O)N1[C@@H](c2ccc(F)cc2)C(C(=O)O)=CC[C@H]1c1ccccc1.
What is the InChIKey of (2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is CNQQYAAUWYKEPA-ROUUACIJSA-N. The full InChI is InChI=1S/C19H18FNO4S/c1-26(24,25)21-17(13-5-3-2-4-6-13)12-11-16(19(22)23)18(21)14-7-9-15(20)10-8-14/h2-11,17-18H,12H2,1H3,(H,22,23)/t17-,18-/m0/s1.
What are the key properties of (2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 375.42 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6S)-6-(4-fluorophenyl)-1-methylsulfonyl-2-phenyl-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 155530464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).