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

C28H25F4NO4S — CID 134977461

IUPACethyl (2S,6R)-6-(2-fluorophenyl)-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]1c1ccccc1F
InChIInChI=1S/C28H25F4NO4S/c1-3-37-27(34)22-16-17-25(20-8-4-6-10-23(20)28(30,31)32)33(26(22)21-9-5-7-11-24(21)29)38(35,36)19-14-12-18(2)13-15-19/h4-16,25-26H,3,17H2,1-2H3/t25-,26-/m0/s1
InChIKeyLFDWKZVDYMAFSP-UIOOFZCWSA-N
MW547.57 g/mol
LogP6.52
Rot. Bonds6

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

ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 134977461) has the molecular formula C28H25F4NO4S and a molecular weight of 547.57 g/mol. Its IUPAC name is ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID134977461
Molecular FormulaC28H25F4NO4S
Molecular Weight547.57 g/mol
Exact Mass547.14
IUPAC Nameethyl (2S,6R)-6-(2-fluorophenyl)-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]1c1ccccc1F
InChIInChI=1S/C28H25F4NO4S/c1-3-37-27(34)22-16-17-25(20-8-4-6-10-23(20)28(30,31)32)33(26(22)21-9-5-7-11-24(21)29)38(35,36)19-14-12-18(2)13-15-19/h4-16,25-26H,3,17H2,1-2H3/t25-,26-/m0/s1
InChIKeyLFDWKZVDYMAFSP-UIOOFZCWSA-N
XLogP6.52
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate (CID 134977461) is ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for ethyl (2S,6R)-6-(2-fluorophenyl)-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]1c1ccccc1F.
What is the InChIKey of ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is LFDWKZVDYMAFSP-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H25F4NO4S/c1-3-37-27(34)22-16-17-25(20-8-4-6-10-23(20)28(30,31)32)33(26(22)21-9-5-7-11-24(21)29)38(35,36)19-14-12-18(2)13-15-19/h4-16,25-26H,3,17H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate?
ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 547.57 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,6R)-6-(2-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2-[2-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 134977461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).