ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate

C29H28F3NO4S — CID 134977068

IUPACethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccccc2C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1C
InChIInChI=1S/C29H28F3NO4S/c1-4-37-28(34)24-17-18-26(23-11-7-8-12-25(23)29(30,31)32)33(27(24)22-10-6-5-9-20(22)3)38(35,36)21-15-13-19(2)14-16-21/h5-17,26-27H,4,18H2,1-3H3/t26-,27-/m0/s1
InChIKeyUGLIQHKZZRFSGT-SVBPBHIXSA-N
MW543.61 g/mol
LogP6.69
Rot. Bonds6

About ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate

ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 134977068) has the molecular formula C29H28F3NO4S and a molecular weight of 543.61 g/mol. Its IUPAC name is ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID134977068
Molecular FormulaC29H28F3NO4S
Molecular Weight543.61 g/mol
Exact Mass543.17
IUPAC Nameethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCCOC(=O)C1=CC[C@@H](c2ccccc2C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1C
InChIInChI=1S/C29H28F3NO4S/c1-4-37-28(34)24-17-18-26(23-11-7-8-12-25(23)29(30,31)32)33(27(24)22-10-6-5-9-20(22)3)38(35,36)21-15-13-19(2)14-16-21/h5-17,26-27H,4,18H2,1-3H3/t26-,27-/m0/s1
InChIKeyUGLIQHKZZRFSGT-SVBPBHIXSA-N
XLogP6.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.61
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (CID 134977068) is ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is CCOC(=O)C1=CC[C@@H](c2ccccc2C(F)(F)F)N(S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccccc1C.
What is the InChIKey of ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is UGLIQHKZZRFSGT-SVBPBHIXSA-N. The full InChI is InChI=1S/C29H28F3NO4S/c1-4-37-28(34)24-17-18-26(23-11-7-8-12-25(23)29(30,31)32)33(27(24)22-10-6-5-9-20(22)3)38(35,36)21-15-13-19(2)14-16-21/h5-17,26-27H,4,18H2,1-3H3/t26-,27-/m0/s1.
What are the key properties of ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 543.61 g/mol, XLogP of 6.69, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6S)-6-(2-methylphenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 134977068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).