1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one

C19H28FN5O3 — CID 4918109

IUPAC1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2cc(N3CCN(C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28FN5O3/c1-14(2)19(26)24-10-8-23(9-11-24)17-13-16(15(20)12-18(17)25(27)28)22-6-4-21(3)5-7-22/h12-14H,4-11H2,1-3H3
InChIKeyGCJBCHLHLPSVPF-UHFFFAOYSA-N
MW393.46 g/mol
LogP1.79
Rot. Bonds4

About 1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one

1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one (PubChem CID 4918109) has the molecular formula C19H28FN5O3 and a molecular weight of 393.46 g/mol. Its IUPAC name is 1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one
PubChem CID4918109
Molecular FormulaC19H28FN5O3
Molecular Weight393.46 g/mol
Exact Mass393.22
IUPAC Name1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CCN(c2cc(N3CCN(C)CC3)c(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H28FN5O3/c1-14(2)19(26)24-10-8-23(9-11-24)17-13-16(15(20)12-18(17)25(27)28)22-6-4-21(3)5-7-22/h12-14H,4-11H2,1-3H3
InChIKeyGCJBCHLHLPSVPF-UHFFFAOYSA-N
XLogP1.79
TPSA73.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1,4-Dimethyl-6,7-dinitroquinoxaline-2,3-dione
CID 3097087
1-Acetyl-4-[4-fluoro-2-nitro-5-(1-pyrrolidinyl)phenyl]piperazine
CID 2881411
1-{4-[Ethyl(2-methylprop-2-enyl)amino]-3-nitrophenyl}piperidine-2,6-dione
CID 5204145
4-[2-Fluoro-5-(4-methylpiperidin-1-yl)-4-nitrophenyl]morpholine
CID 2914400
1-{4-[3-(Cyclopropylamino)-4-nitrophenyl]piperazinyl}-2,2-dimethylpropan-1-one
CID 2919680
Cambridge id 5931444
CID 2877190
Cambridge id 5931857
CID 2877232
1-Methyl-4-(4-nitro-3-(piperidin-1-yl)phenyl)piperazine
CID 2885704
Ethyl 4-[4-fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazine-1-carboxylate
CID 2877180
1-{4-[4-Fluoro-2-nitro-5-(piperidin-1-yl)phenyl]piperazin-1-yl}propan-1-one
CID 2877295
1-{4-[4-Fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl}propan-1-one
CID 2877494
1-(4-[4-Fluoro-5-(4-methylpiperidin-1-yl)-2-nitrophenyl]piperazin-1-yl)ethan-1-one
CID 3396000

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one (CID 4918109) is 1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CCN(c2cc(N3CCN(C)CC3)c(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one?
The InChIKey is GCJBCHLHLPSVPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN5O3/c1-14(2)19(26)24-10-8-23(9-11-24)17-13-16(15(20)12-18(17)25(27)28)22-6-4-21(3)5-7-22/h12-14H,4-11H2,1-3H3.
What are the key properties of 1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one?
1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one has a molecular weight of 393.46 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-fluoro-5-(4-methylpiperazin-1-yl)-2-nitrophenyl]piperazin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 4918109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).