(3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one

C21H16F2N4O6 — CID 153340433

IUPAC(3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one
SMILESNCC(=O)N1C/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H16F2N4O6/c22-16-3-1-12(7-18(16)26(30)31)5-14-10-25(20(28)9-24)11-15(21(14)29)6-13-2-4-17(23)19(8-13)27(32)33/h1-8H,9-11,24H2/b14-5+,15-6+
InChIKeyIZDZMSILTBNUCW-PWSZKDBUSA-N
MW458.38 g/mol
LogP2.62
Rot. Bonds5

About (3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one

(3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one (PubChem CID 153340433) has the molecular formula C21H16F2N4O6 and a molecular weight of 458.38 g/mol. Its IUPAC name is (3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one
PubChem CID153340433
Molecular FormulaC21H16F2N4O6
Molecular Weight458.38 g/mol
Exact Mass458.10
IUPAC Name(3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one
SMILESNCC(=O)N1C/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C21H16F2N4O6/c22-16-3-1-12(7-18(16)26(30)31)5-14-10-25(20(28)9-24)11-15(21(14)29)6-13-2-4-17(23)19(8-13)27(32)33/h1-8H,9-11,24H2/b14-5+,15-6+
InChIKeyIZDZMSILTBNUCW-PWSZKDBUSA-N
XLogP2.62
TPSA149.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.38
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one (CID 153340433) is (3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one is NCC(=O)N1C/C(=C\c2ccc(F)c([N+](=O)[O-])c2)C(=O)/C(=C/c2ccc(F)c([N+](=O)[O-])c2)C1.
What is the InChIKey of (3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one?
The InChIKey is IZDZMSILTBNUCW-PWSZKDBUSA-N. The full InChI is InChI=1S/C21H16F2N4O6/c22-16-3-1-12(7-18(16)26(30)31)5-14-10-25(20(28)9-24)11-15(21(14)29)6-13-2-4-17(23)19(8-13)27(32)33/h1-8H,9-11,24H2/b14-5+,15-6+.
What are the key properties of (3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one?
(3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one has a molecular weight of 458.38 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-(2-aminoacetyl)-3,5-bis[(4-fluoro-3-nitrophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 153340433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).