[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone

C24H29F2N5O3 — CID 5294976

IUPAC[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
SMILESCCN1CCN(c2cc(N3CCN(C(=O)c4ccccc4F)C(C)C3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C24H29F2N5O3/c1-3-27-8-10-28(11-9-27)21-15-22(23(31(33)34)14-20(21)26)29-12-13-30(17(2)16-29)24(32)18-6-4-5-7-19(18)25/h4-7,14-15,17H,3,8-13,16H2,1-2H3
InChIKeySCERFEKBRNJHCK-UHFFFAOYSA-N
MW473.52 g/mol
LogP3.37
Rot. Bonds5

About [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone

[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone (PubChem CID 5294976) has the molecular formula C24H29F2N5O3 and a molecular weight of 473.52 g/mol. Its IUPAC name is [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
PubChem CID5294976
Molecular FormulaC24H29F2N5O3
Molecular Weight473.52 g/mol
Exact Mass473.22
IUPAC Name[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone
SMILESCCN1CCN(c2cc(N3CCN(C(=O)c4ccccc4F)C(C)C3)c([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C24H29F2N5O3/c1-3-27-8-10-28(11-9-27)21-15-22(23(31(33)34)14-20(21)26)29-12-13-30(17(2)16-29)24(32)18-6-4-5-7-19(18)25/h4-7,14-15,17H,3,8-13,16H2,1-2H3
InChIKeySCERFEKBRNJHCK-UHFFFAOYSA-N
XLogP3.37
TPSA73.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 53.37
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

[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(furan-2-yl)methanone
CID 2963002
1-[(2S)-4-[5-(4-ethylpiperazin-4-ium-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]ethanone
CID 7462498
1-ethyl-4-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)piperazine
CID 12005086
1-[(2R)-4-(2-fluoro-5-methyl-4-nitrophenyl)-2-methylpiperazin-1-yl]propan-1-one
CID 7414444
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 2948583
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
(2,3-difluorophenyl)-[4-(4-fluoro-5-morpholin-4-yl-2-nitrophenyl)piperazin-1-yl]methanone
CID 2877297
2-chloro-N-[2-chloro-5-(4-ethylpiperazin-1-yl)-4-nitrophenyl]benzamide
CID 50881625
1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 7428699
[(2R)-4-(4-chloro-2-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 7283234
(E)-1-[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 8684853
1-(4-chloro-2-nitrophenyl)-4-ethylpiperazine
CID 50879402

Frequently Asked Questions

What is the IUPAC name of [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone?
The IUPAC name of [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone (CID 5294976) is [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone.
What is the SMILES notation for [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone?
The canonical SMILES for [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone is CCN1CCN(c2cc(N3CCN(C(=O)c4ccccc4F)C(C)C3)c([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone?
The InChIKey is SCERFEKBRNJHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F2N5O3/c1-3-27-8-10-28(11-9-27)21-15-22(23(31(33)34)14-20(21)26)29-12-13-30(17(2)16-29)24(32)18-6-4-5-7-19(18)25/h4-7,14-15,17H,3,8-13,16H2,1-2H3.
What are the key properties of [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone?
[4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone has a molecular weight of 473.52 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-ethylpiperazin-1-yl)-4-fluoro-2-nitrophenyl]-2-methylpiperazin-1-yl]-(2-fluorophenyl)methanone is sourced from PubChem (CID 5294976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).