(3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one

C25H26F4N2O3S — CID 139378352

About (3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one

(3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one (PubChem CID 139378352) has the molecular formula C25H26F4N2O3S and a molecular weight of 510.55 g/mol. Its IUPAC name is (3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one.

Molecular Properties

• Compound Name: (3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
• PubChem CID: 139378352
• Molecular Formula: C25H26F4N2O3S
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.16
• IUPAC Name: (3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
• SMILES: CCN(CC)CCS(=O)(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C25H26F4N2O3S/c1-3-30(4-2)9-10-35(33,34)31-15-19(11-17-5-7-21(26)23(28)13-17)25(32)20(16-31)12-18-6-8-22(27)24(29)14-18/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3/b19-11+,20-12+
• InChIKey: XDYYPJWPGSAWJG-AYKLPDECSA-N
• XLogP: 4.27
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?

The IUPAC name of (3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one (CID 139378352) is (3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one.

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

The canonical SMILES for (3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one is CCN(CC)CCS(=O)(=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-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?

The InChIKey is XDYYPJWPGSAWJG-AYKLPDECSA-N. The full InChI is InChI=1S/C25H26F4N2O3S/c1-3-30(4-2)9-10-35(33,34)31-15-19(11-17-5-7-21(26)23(28)13-17)25(32)20(16-31)12-18-6-8-22(27)24(29)14-18/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3/b19-11+,20-12+.

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

(3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one has a molecular weight of 510.55 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E,5E)-1-[2-(diethylamino)ethylsulfonyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 139378352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).