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

C28H28FNO7S — CID 25102604

IUPAC(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H28FNO7S/c1-17-9-11-19(12-10-17)38(33,34)30-23(18-15-24(35-2)27(37-4)25(16-18)36-3)14-13-21(28(31)32)26(30)20-7-5-6-8-22(20)29/h5-13,15-16,23,26H,14H2,1-4H3,(H,31,32)/t23-,26-/m0/s1
InChIKeyMABDNVZALVKRQS-OZXSUGGESA-N
MW541.60 g/mol
LogP5.05
Rot. Bonds8

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

(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (PubChem CID 25102604) has the molecular formula C28H28FNO7S and a molecular weight of 541.60 g/mol. Its IUPAC name is (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.

Molecular Properties

Compound Name(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
PubChem CID25102604
Molecular FormulaC28H28FNO7S
Molecular Weight541.60 g/mol
Exact Mass541.16
IUPAC Name(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid
SMILESCOc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC
InChIInChI=1S/C28H28FNO7S/c1-17-9-11-19(12-10-17)38(33,34)30-23(18-15-24(35-2)27(37-4)25(16-18)36-3)14-13-21(28(31)32)26(30)20-7-5-6-8-22(20)29/h5-13,15-16,23,26H,14H2,1-4H3,(H,31,32)/t23-,26-/m0/s1
InChIKeyMABDNVZALVKRQS-OZXSUGGESA-N
XLogP5.05
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.60
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The IUPAC name of (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid (CID 25102604) is (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid.
What is the SMILES notation for (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The canonical SMILES for (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is COc1cc([C@@H]2CC=C(C(=O)O)[C@H](c3ccccc3F)N2S(=O)(=O)c2ccc(C)cc2)cc(OC)c1OC.
What is the InChIKey of (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
The InChIKey is MABDNVZALVKRQS-OZXSUGGESA-N. The full InChI is InChI=1S/C28H28FNO7S/c1-17-9-11-19(12-10-17)38(33,34)30-23(18-15-24(35-2)27(37-4)25(16-18)36-3)14-13-21(28(31)32)26(30)20-7-5-6-8-22(20)29/h5-13,15-16,23,26H,14H2,1-4H3,(H,31,32)/t23-,26-/m0/s1.
What are the key properties of (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid?
(2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid has a molecular weight of 541.60 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-(3,4,5-trimethoxyphenyl)-3,6-dihydro-2H-pyridine-5-carboxylic acid is sourced from PubChem (CID 25102604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).