(2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one

C27H30Cl2F3NO2S — CID 90341583

About (2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one

(2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one (PubChem CID 90341583) has the molecular formula C27H30Cl2F3NO2S and a molecular weight of 560.51 g/mol. Its IUPAC name is (2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one.

Molecular Properties

• Compound Name: (2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
• PubChem CID: 90341583
• Molecular Formula: C27H30Cl2F3NO2S
• Molecular Weight: 560.51 g/mol
• Exact Mass: 559.13
• IUPAC Name: (2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one
• SMILES: C=CC[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CSC(C)(C)C)CC(F)(F)F)C1=O
• InChI: InChI=1S/C27H30Cl2F3NO2S/c1-5-7-22-25(34)33(21(15-27(30,31)32)16-36-26(2,3)4)23(17-10-12-19(28)13-11-17)24(35-22)18-8-6-9-20(29)14-18/h5-6,8-14,21-24H,1,7,15-16H2,2-4H3/t21?,22-,23+,24+/m0/s1
• InChIKey: VCVCPQGLOFVQSI-KXAQAYKOSA-N
• XLogP: 8.43
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one?

The IUPAC name of (2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one (CID 90341583) is (2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one.

What is the SMILES notation for (2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one?

The canonical SMILES for (2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one is C=CC[C@@H]1O[C@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(C(CSC(C)(C)C)CC(F)(F)F)C1=O.

What is the InChIKey of (2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one?

The InChIKey is VCVCPQGLOFVQSI-KXAQAYKOSA-N. The full InChI is InChI=1S/C27H30Cl2F3NO2S/c1-5-7-22-25(34)33(21(15-27(30,31)32)16-36-26(2,3)4)23(17-10-12-19(28)13-11-17)24(35-22)18-8-6-9-20(29)14-18/h5-6,8-14,21-24H,1,7,15-16H2,2-4H3/t21?,22-,23+,24+/m0/s1.

What are the key properties of (2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one?

(2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one has a molecular weight of 560.51 g/mol, XLogP of 8.43, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R,6R)-4-(1-tert-butylsulfanyl-4,4,4-trifluorobutan-2-yl)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-2-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 90341583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).