[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone

C18H17F2N3O3 — CID 545025

IUPAC[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17F2N3O3/c1-12-9-17(15(20)11-16(12)23(25)26)21-5-7-22(8-6-21)18(24)13-3-2-4-14(19)10-13/h2-4,9-11H,5-8H2,1H3
InChIKeyWWEFSVYQNNGLFP-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.14
Rot. Bonds3

About [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone

[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone (PubChem CID 545025) has the molecular formula C18H17F2N3O3 and a molecular weight of 361.35 g/mol. Its IUPAC name is [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone.

Molecular Properties

Compound Name[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
PubChem CID545025
Molecular FormulaC18H17F2N3O3
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
SMILESCc1cc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17F2N3O3/c1-12-9-17(15(20)11-16(12)23(25)26)21-5-7-22(8-6-21)18(24)13-3-2-4-14(19)10-13/h2-4,9-11H,5-8H2,1H3
InChIKeyWWEFSVYQNNGLFP-UHFFFAOYSA-N
XLogP3.14
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-phenylmethanone
CID 2868038
5-[4-(3-fluorobenzoyl)piperazin-1-yl]-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 2975470
[4-[3-(3,5-dimethylpyrazol-1-yl)-4-nitrophenyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 2916485
[4-(5-amino-2-methylphenyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 96693276
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
(3-fluoro-4-methylphenyl)-[4-(2-methyl-8-nitroquinolin-4-yl)piperazin-1-yl]methanone
CID 133436807
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
1-ethyl-4-(2-fluoro-5-methyl-4-nitrophenyl)piperazine
CID 2947734
N-[3-[4-(2-nitrophenyl)piperazine-1-carbonyl]phenyl]acetamide
CID 27825671
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113
(4-chloro-3-nitrophenyl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methanone
CID 1346504

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
The IUPAC name of [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone (CID 545025) is [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone.
What is the SMILES notation for [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
The canonical SMILES for [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone is Cc1cc(N2CCN(C(=O)c3cccc(F)c3)CC2)c(F)cc1[N+](=O)[O-].
What is the InChIKey of [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
The InChIKey is WWEFSVYQNNGLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N3O3/c1-12-9-17(15(20)11-16(12)23(25)26)21-5-7-22(8-6-21)18(24)13-3-2-4-14(19)10-13/h2-4,9-11H,5-8H2,1H3.
What are the key properties of [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone?
[4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone has a molecular weight of 361.35 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-5-methyl-4-nitrophenyl)piperazin-1-yl]-(3-fluorophenyl)methanone is sourced from PubChem (CID 545025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).