6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile

C40H32F3N3O3S — CID 160796361

About 6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile

6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile (PubChem CID 160796361) has the molecular formula C40H32F3N3O3S and a molecular weight of 691.77 g/mol. Its IUPAC name is 6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile
• PubChem CID: 160796361
• Molecular Formula: C40H32F3N3O3S
• Molecular Weight: 691.77 g/mol
• Exact Mass: 691.21
• IUPAC Name: 6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile
• SMILES: COc1ccc(C(CC2=N[C@](C)(c3cc(C#Cc4ccc(C#N)cn4)cs3)C[C@@H](C(F)(F)F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C40H32F3N3O3S/c1-38(36-21-27(26-50-36)9-15-32-16-10-28(24-44)25-45-32)22-35(40(41,42)43)49-37(46-38)23-39(29-7-5-4-6-8-29,30-11-17-33(47-2)18-12-30)31-13-19-34(48-3)20-14-31/h4-8,10-14,16-21,25-26,35H,22-23H2,1-3H3/t35-,38-/m0/s1
• InChIKey: SCMNTALGHXTWRV-LFGICVIVSA-N
• XLogP: 8.82
• TPSA: 76.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.77
LogP ≤ 5	8.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile?

The IUPAC name of 6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile (CID 160796361) is 6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile?

The canonical SMILES for 6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile is COc1ccc(C(CC2=N[C@](C)(c3cc(C#Cc4ccc(C#N)cn4)cs3)C[C@@H](C(F)(F)F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile?

The InChIKey is SCMNTALGHXTWRV-LFGICVIVSA-N. The full InChI is InChI=1S/C40H32F3N3O3S/c1-38(36-21-27(26-50-36)9-15-32-16-10-28(24-44)25-45-32)22-35(40(41,42)43)49-37(46-38)23-39(29-7-5-4-6-8-29,30-11-17-33(47-2)18-12-30)31-13-19-34(48-3)20-14-31/h4-8,10-14,16-21,25-26,35H,22-23H2,1-3H3/t35-,38-/m0/s1.

What are the key properties of 6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile?

6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile has a molecular weight of 691.77 g/mol, XLogP of 8.82, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[5-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]thiophen-3-yl]ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 160796361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).