[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

C33H32F8N2O4 — CID 159529196

About [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate

[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (PubChem CID 159529196) has the molecular formula C33H32F8N2O4 and a molecular weight of 672.61 g/mol. Its IUPAC name is [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

Molecular Properties

• Compound Name: [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
• PubChem CID: 159529196
• Molecular Formula: C33H32F8N2O4
• Molecular Weight: 672.61 g/mol
• Exact Mass: 672.22
• IUPAC Name: [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate
• SMILES: O=C(Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C[C@@H](c1ccc(F)cc1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C33H32F8N2O4/c34-22-7-5-20(6-8-22)28(27-3-1-2-4-29(27)33(39,40)41)14-24(44)13-21-15-42-17-30(35)26(21)10-9-25-16-43-23(18-46-25)19-47-31(45)11-12-32(36,37)38/h1-8,15,17,23,25,28,43H,9-14,16,18-19H2/t23-,25+,28-/m0/s1
• InChIKey: MCTRTQGMCRHSHP-CKOJHNACSA-N
• XLogP: 6.89
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.61
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?

The IUPAC name of [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate (CID 159529196) is [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate.

What is the SMILES notation for [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?

The canonical SMILES for [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is O=C(Cc1cncc(F)c1CC[C@@H]1CN[C@H](COC(=O)CCC(F)(F)F)CO1)C[C@@H](c1ccc(F)cc1)c1ccccc1C(F)(F)F.

What is the InChIKey of [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?

The InChIKey is MCTRTQGMCRHSHP-CKOJHNACSA-N. The full InChI is InChI=1S/C33H32F8N2O4/c34-22-7-5-20(6-8-22)28(27-3-1-2-4-29(27)33(39,40)41)14-24(44)13-21-15-42-17-30(35)26(21)10-9-25-16-43-23(18-46-25)19-47-31(45)11-12-32(36,37)38/h1-8,15,17,23,25,28,43H,9-14,16,18-19H2/t23-,25+,28-/m0/s1.

What are the key properties of [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate?

[(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate has a molecular weight of 672.61 g/mol, XLogP of 6.89, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,6R)-6-[2-[3-fluoro-5-[(4S)-4-(4-fluorophenyl)-2-oxo-4-[2-(trifluoromethyl)phenyl]butyl]-4-pyridinyl]ethyl]morpholin-3-yl]methyl 4,4,4-trifluorobutanoate is sourced from PubChem (CID 159529196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).