ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate

C29H33F6NO4S — CID 129287555

About ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate

ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate (PubChem CID 129287555) has the molecular formula C29H33F6NO4S and a molecular weight of 605.64 g/mol. Its IUPAC name is ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate
• PubChem CID: 129287555
• Molecular Formula: C29H33F6NO4S
• Molecular Weight: 605.64 g/mol
• Exact Mass: 605.20
• IUPAC Name: ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate
• SMILES: CCCCOSN1CC(C(=O)OCC)=CC[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1
• InChI: InChI=1S/C29H33F6NO4S/c1-4-6-14-40-41-36-18-21(26(37)38-5-2)12-13-27(36,23-10-8-7-9-11-23)19-39-20(3)22-15-24(28(30,31)32)17-25(16-22)29(33,34)35/h7-12,15-17,20H,4-6,13-14,18-19H2,1-3H3/t20-,27-/m1/s1
• InChIKey: BETPRQJBFTVKSK-NFQMXDRXSA-N
• XLogP: 8.27
• TPSA: 48.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.64
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate?

The IUPAC name of ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate (CID 129287555) is ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate.

What is the SMILES notation for ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate?

The canonical SMILES for ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate is CCCCOSN1CC(C(=O)OCC)=CC[C@@]1(CO[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccccc1.

What is the InChIKey of ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate?

The InChIKey is BETPRQJBFTVKSK-NFQMXDRXSA-N. The full InChI is InChI=1S/C29H33F6NO4S/c1-4-6-14-40-41-36-18-21(26(37)38-5-2)12-13-27(36,23-10-8-7-9-11-23)19-39-20(3)22-15-24(28(30,31)32)17-25(16-22)29(33,34)35/h7-12,15-17,20H,4-6,13-14,18-19H2,1-3H3/t20-,27-/m1/s1.

What are the key properties of ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate?

ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate has a molecular weight of 605.64 g/mol, XLogP of 8.27, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-butoxysulfanyl-6-phenyl-2,5-dihydropyridine-3-carboxylate is sourced from PubChem (CID 129287555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).