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

C42H33F4N3O3 — CID 149415487

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

5-[2-[3-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile (PubChem CID 149415487) has the molecular formula C42H33F4N3O3 and a molecular weight of 703.74 g/mol. Its IUPAC name is 5-[2-[3-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[3-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
• PubChem CID: 149415487
• Molecular Formula: C42H33F4N3O3
• Molecular Weight: 703.74 g/mol
• Exact Mass: 703.25
• IUPAC Name: 5-[2-[3-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile
• SMILES: COc1ccc(C(CC2=N[C@](C)(c3cc(C#Cc4cncc(C#N)c4)ccc3F)C[C@@H](C(F)(F)F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C42H33F4N3O3/c1-40(36-22-28(11-20-37(36)43)9-10-29-21-30(25-47)27-48-26-29)23-38(42(44,45)46)52-39(49-40)24-41(31-7-5-4-6-8-31,32-12-16-34(50-2)17-13-32)33-14-18-35(51-3)19-15-33/h4-8,11-22,26-27,38H,23-24H2,1-3H3/t38-,40-/m0/s1
• InChIKey: YSCBLVUOZSAHBL-HHDOLNPSSA-N
• XLogP: 8.90
• TPSA: 76.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.74
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 5-[2-[3-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile (CID 149415487) is 5-[2-[3-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[2-[3-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile is COc1ccc(C(CC2=N[C@](C)(c3cc(C#Cc4cncc(C#N)c4)ccc3F)C[C@@H](C(F)(F)F)O2)(c2ccccc2)c2ccc(OC)cc2)cc1.

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

The InChIKey is YSCBLVUOZSAHBL-HHDOLNPSSA-N. The full InChI is InChI=1S/C42H33F4N3O3/c1-40(36-22-28(11-20-37(36)43)9-10-29-21-30(25-47)27-48-26-29)23-38(42(44,45)46)52-39(49-40)24-41(31-7-5-4-6-8-31,32-12-16-34(50-2)17-13-32)33-14-18-35(51-3)19-15-33/h4-8,11-22,26-27,38H,23-24H2,1-3H3/t38-,40-/m0/s1.

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

5-[2-[3-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile has a molecular weight of 703.74 g/mol, XLogP of 8.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-[(4S,6S)-2-[2,2-bis(4-methoxyphenyl)-2-phenylethyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]ethynyl]pyridine-3-carbonitrile is sourced from PubChem (CID 149415487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).