(3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one

C27H30F4N2O4S — CID 139378530

About (3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one

(3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one (PubChem CID 139378530) has the molecular formula C27H30F4N2O4S and a molecular weight of 554.61 g/mol. Its IUPAC name is (3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one.

Molecular Properties

• Compound Name: (3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
• PubChem CID: 139378530
• Molecular Formula: C27H30F4N2O4S
• Molecular Weight: 554.61 g/mol
• Exact Mass: 554.19
• IUPAC Name: (3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
• SMILES: COCCN(CCOC)CCS(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C27H30F4N2O4S/c1-36-10-7-32(8-11-37-2)9-12-38(35)33-17-21(13-19-3-5-23(28)25(30)15-19)27(34)22(18-33)14-20-4-6-24(29)26(31)16-20/h3-6,13-16H,7-12,17-18H2,1-2H3/b21-13+,22-14+
• InChIKey: KOKJHUNSLPQPCC-JFMUQQRKSA-N
• XLogP: 3.85
• TPSA: 59.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.61
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?

The IUPAC name of (3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one (CID 139378530) is (3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one.

What is the SMILES notation for (3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?

The canonical SMILES for (3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one is COCCN(CCOC)CCS(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1.

What is the InChIKey of (3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?

The InChIKey is KOKJHUNSLPQPCC-JFMUQQRKSA-N. The full InChI is InChI=1S/C27H30F4N2O4S/c1-36-10-7-32(8-11-37-2)9-12-38(35)33-17-21(13-19-3-5-23(28)25(30)15-19)27(34)22(18-33)14-20-4-6-24(29)26(31)16-20/h3-6,13-16H,7-12,17-18H2,1-2H3/b21-13+,22-14+.

What are the key properties of (3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?

(3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one has a molecular weight of 554.61 g/mol, XLogP of 3.85, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-1-[2-[bis(2-methoxyethyl)amino]ethylsulfinyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 139378530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).