2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate

C24H22F4N2O3 — CID 139371101

IUPAC2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate
SMILESCN(C)CCOC(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H22F4N2O3/c1-29(2)7-8-33-24(32)30-13-17(9-15-3-5-19(25)21(27)11-15)23(31)18(14-30)10-16-4-6-20(26)22(28)12-16/h3-6,9-12H,7-8,13-14H2,1-2H3/b17-9+,18-10+
InChIKeyYHWOFZXWSHYDEH-BEQMOXJMSA-N
MW462.44 g/mol
LogP4.29
Rot. Bonds5

About 2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate

2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate (PubChem CID 139371101) has the molecular formula C24H22F4N2O3 and a molecular weight of 462.44 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate
PubChem CID139371101
Molecular FormulaC24H22F4N2O3
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC Name2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate
SMILESCN(C)CCOC(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H22F4N2O3/c1-29(2)7-8-33-24(32)30-13-17(9-15-3-5-19(25)21(27)11-15)23(31)18(14-30)10-16-4-6-20(26)22(28)12-16/h3-6,9-12H,7-8,13-14H2,1-2H3/b17-9+,18-10+
InChIKeyYHWOFZXWSHYDEH-BEQMOXJMSA-N
XLogP4.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate (CID 139371101) is 2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate is CN(C)CCOC(=O)N1C/C(=C\c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1.
What is the InChIKey of 2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate?
The InChIKey is YHWOFZXWSHYDEH-BEQMOXJMSA-N. The full InChI is InChI=1S/C24H22F4N2O3/c1-29(2)7-8-33-24(32)30-13-17(9-15-3-5-19(25)21(27)11-15)23(31)18(14-30)10-16-4-6-20(26)22(28)12-16/h3-6,9-12H,7-8,13-14H2,1-2H3/b17-9+,18-10+.
What are the key properties of 2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate?
2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate has a molecular weight of 462.44 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxopiperidine-1-carboxylate is sourced from PubChem (CID 139371101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).