2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one

C18H22ClFN4O2 — CID 143653771

IUPAC2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one
SMILESC/N=C/C(Cl)=C(N)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C18H22ClFN4O2/c1-12-10-23(11-16(25)13-3-5-14(20)6-4-13)7-8-24(12)18(26)17(21)15(19)9-22-2/h3-6,9,12H,7-8,10-11,21H2,1-2H3/b17-15?,22-9+/t12-/m0/s1
InChIKeyWKGIDOAJENMVGB-BNHYMAGKSA-N
MW380.85 g/mol
LogP1.65
Rot. Bonds5

About 2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one

2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one (PubChem CID 143653771) has the molecular formula C18H22ClFN4O2 and a molecular weight of 380.85 g/mol. Its IUPAC name is 2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one.

Molecular Properties

Compound Name2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one
PubChem CID143653771
Molecular FormulaC18H22ClFN4O2
Molecular Weight380.85 g/mol
Exact Mass380.14
IUPAC Name2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one
SMILESC/N=C/C(Cl)=C(N)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)C[C@@H]1C
InChIInChI=1S/C18H22ClFN4O2/c1-12-10-23(11-16(25)13-3-5-14(20)6-4-13)7-8-24(12)18(26)17(21)15(19)9-22-2/h3-6,9,12H,7-8,10-11,21H2,1-2H3/b17-15?,22-9+/t12-/m0/s1
InChIKeyWKGIDOAJENMVGB-BNHYMAGKSA-N
XLogP1.65
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.85
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one?
The IUPAC name of 2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one (CID 143653771) is 2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one.
What is the SMILES notation for 2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one?
The canonical SMILES for 2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one is C/N=C/C(Cl)=C(N)C(=O)N1CCN(CC(=O)c2ccc(F)cc2)C[C@@H]1C.
What is the InChIKey of 2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one?
The InChIKey is WKGIDOAJENMVGB-BNHYMAGKSA-N. The full InChI is InChI=1S/C18H22ClFN4O2/c1-12-10-23(11-16(25)13-3-5-14(20)6-4-13)7-8-24(12)18(26)17(21)15(19)9-22-2/h3-6,9,12H,7-8,10-11,21H2,1-2H3/b17-15?,22-9+/t12-/m0/s1.
What are the key properties of 2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one?
2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one has a molecular weight of 380.85 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-chloro-1-[(2S)-4-[2-(4-fluorophenyl)-2-oxoethyl]-2-methylpiperazin-1-yl]-4-methyliminobut-2-en-1-one is sourced from PubChem (CID 143653771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).