(E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one

C18H22F2N4O2 — CID 143653756

IUPAC(E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one
SMILES[H]/N=C(C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1)\C(F)=C(/N)CC
InChIInChI=1S/C18H22F2N4O2/c1-2-14(21)16(20)17(22)18(26)24-9-7-23(8-10-24)11-15(25)12-3-5-13(19)6-4-12/h3-6,22H,2,7-11,21H2,1H3/b16-14+,22-17+
InChIKeyKROYISAQUIIOJH-IBCOTZFFSA-N
MW364.40 g/mol
LogP1.72
Rot. Bonds6

About (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one

(E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one (PubChem CID 143653756) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one.

Molecular Properties

Compound Name(E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one
PubChem CID143653756
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC Name(E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one
SMILES[H]/N=C(C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1)\C(F)=C(/N)CC
InChIInChI=1S/C18H22F2N4O2/c1-2-14(21)16(20)17(22)18(26)24-9-7-23(8-10-24)11-15(25)12-3-5-13(19)6-4-12/h3-6,22H,2,7-11,21H2,1H3/b16-14+,22-17+
InChIKeyKROYISAQUIIOJH-IBCOTZFFSA-N
XLogP1.72
TPSA90.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Amino-1-[4-(4-fluoro-phenyl)-4-oxo-butyl]-piperidine-4-carboxylic acid amide
CID 10494936
1-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-4-methylamino-piperidine-4-carboxylic acid amide
CID 10805726
1-[4-(4-Fluoro-phenyl)-4-oxo-butyl]-4-isopropylamino-piperidine-4-carboxylic acid amide
CID 10807729
N-(1-butyl-5,6-dimethyl-2-oxo-3-pyridinyl)-2-fluorobenzamide
CID 71583419
4-(2,4-difluorophenyl)-4-oxo-N-(1-propan-2-ylpiperidin-4-yl)butanamide
CID 162643763
1-(4-Fluorophenyl)-2-(2-oxopyridin-1-YL)-3-(piperidin-1-YL)propane-1,3-dione
CID 3160487
Pipamperone metabolite M-III
CID 169501837
1-(4-fluorophenyl)-3-(4-methylpiperazin-1-yl)-2-(2-oxopyridin-1(2H)-yl)propane-1,3-dione
CID 3160486
N-(2-Dimethylamino-ethyl)-3-(4-fluoro-phenyl)-3-oxo-2-(2-oxo-2H-pyridin-1-yl)-propionamide
CID 6602690
1-(2,4-Difluorophenyl)-4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]butane-1,4-dione
CID 51119308
4-(2,4-difluorophenyl)-N-(1-methylpiperidin-4-yl)-4-oxobutanamide
CID 162646531
(2S)-1-(2-oxo-2-phenylacetyl)-N-(4-phenylbutyl)piperidine-2-carboxamide
CID 10135134

Frequently Asked Questions

What is the IUPAC name of (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one?
The IUPAC name of (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one (CID 143653756) is (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one.
What is the SMILES notation for (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one?
The canonical SMILES for (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one is [H]/N=C(C(=O)N1CCN(CC(=O)c2ccc(F)cc2)CC1)\C(F)=C(/N)CC.
What is the InChIKey of (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one?
The InChIKey is KROYISAQUIIOJH-IBCOTZFFSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-2-14(21)16(20)17(22)18(26)24-9-7-23(8-10-24)11-15(25)12-3-5-13(19)6-4-12/h3-6,22H,2,7-11,21H2,1H3/b16-14+,22-17+.
What are the key properties of (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one?
(E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one has a molecular weight of 364.40 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-amino-3-fluoro-1-[4-[2-(4-fluorophenyl)-2-oxoethyl]piperazin-1-yl]-2-iminohex-3-en-1-one is sourced from PubChem (CID 143653756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).