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

C26H26F4N2O2 — CID 139371718

IUPAC(3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
SMILESCCN(CC)CCC(=O)N1C/C(=C/c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H26F4N2O2/c1-3-31(4-2)10-9-25(33)32-15-19(11-17-5-7-21(27)23(29)13-17)26(34)20(16-32)12-18-6-8-22(28)24(30)14-18/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3/b19-11-,20-12+
InChIKeyUKCVYSPTZGLFDR-UHWBUFEVSA-N
MW474.50 g/mol
LogP4.85
Rot. Bonds7

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

(3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one (PubChem CID 139371718) has the molecular formula C26H26F4N2O2 and a molecular weight of 474.50 g/mol. Its IUPAC name is (3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
PubChem CID139371718
Molecular FormulaC26H26F4N2O2
Molecular Weight474.50 g/mol
Exact Mass474.19
IUPAC Name(3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
SMILESCCN(CC)CCC(=O)N1C/C(=C/c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1
InChIInChI=1S/C26H26F4N2O2/c1-3-31(4-2)10-9-25(33)32-15-19(11-17-5-7-21(27)23(29)13-17)26(34)20(16-32)12-18-6-8-22(28)24(30)14-18/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3/b19-11-,20-12+
InChIKeyUKCVYSPTZGLFDR-UHWBUFEVSA-N
XLogP4.85
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one (CID 139371718) is (3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one is CCN(CC)CCC(=O)N1C/C(=C/c2ccc(F)c(F)c2)C(=O)/C(=C/c2ccc(F)c(F)c2)C1.
What is the InChIKey of (3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?
The InChIKey is UKCVYSPTZGLFDR-UHWBUFEVSA-N. The full InChI is InChI=1S/C26H26F4N2O2/c1-3-31(4-2)10-9-25(33)32-15-19(11-17-5-7-21(27)23(29)13-17)26(34)20(16-32)12-18-6-8-22(28)24(30)14-18/h5-8,11-14H,3-4,9-10,15-16H2,1-2H3/b19-11-,20-12+.
What are the key properties of (3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?
(3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one has a molecular weight of 474.50 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E)-1-[3-(diethylamino)propanoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 139371718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).