(2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone

C18H18FN3O4 — CID 2969322

IUPAC(2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18FN3O4/c1-26-13-6-7-16(17(12-13)22(24)25)20-8-10-21(11-9-20)18(23)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3
InChIKeyQSPZADJHDSQNJI-UHFFFAOYSA-N
MW359.36 g/mol
LogP2.70
Rot. Bonds4

About (2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone

(2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 2969322) has the molecular formula C18H18FN3O4 and a molecular weight of 359.36 g/mol. Its IUPAC name is (2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID2969322
Molecular FormulaC18H18FN3O4
Molecular Weight359.36 g/mol
Exact Mass359.13
IUPAC Name(2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone
SMILESCOc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18FN3O4/c1-26-13-6-7-16(17(12-13)22(24)25)20-8-10-21(11-9-20)18(23)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3
InChIKeyQSPZADJHDSQNJI-UHFFFAOYSA-N
XLogP2.70
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

N-(4-methoxy-2-nitrophenyl)benzamide
CID 274249
3-(4-Methoxy-2-nitro-phenyl)-3H-quinazolin-4-one
CID 686133
4-{[3-(3,5-dimethylpiperidin-1-yl)propyl]amino}-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 16194189
1-Methyl-4-[4-(4-nitrophenoxy)benzoyl]piperazine
CID 2233604
4-methoxy-N-{2-[(2-nitrophenyl)amino]ethyl}benzamide
CID 2957272
N-(3-methoxyphenyl)-4-(4-methylpiperazin-1-yl)-3-nitrobenzamide
CID 2942448
N-(3-methoxyphenyl)-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 2942630
N-(3-methoxyphenyl)-3-nitro-4-(piperidin-1-yl)benzamide
CID 2943002
N-(3-methoxyphenyl)-3-nitro-4-(pyrrolidin-1-yl)benzamide
CID 2943253
N-(3-methoxyphenyl)-4-(morpholin-4-yl)-3-nitrobenzamide
CID 2943709
N-(3-methoxyphenyl)-4-{[3-(4-methylpiperidin-1-yl)propyl]amino}-3-nitrobenzamide
CID 16193792
4-(benzylamino)-N-(3-methoxyphenyl)-3-nitrobenzamide
CID 25175134

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone (CID 2969322) is (2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone is COc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of (2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is QSPZADJHDSQNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O4/c1-26-13-6-7-16(17(12-13)22(24)25)20-8-10-21(11-9-20)18(23)14-4-2-3-5-15(14)19/h2-7,12H,8-11H2,1H3.
What are the key properties of (2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone?
(2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 359.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)-[4-(4-methoxy-2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 2969322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).