[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone

C18H19FN4O3 — CID 24531603

IUPAC[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H19FN4O3/c1-20-16-7-6-13(23(25)26)12-14(16)18(24)22-10-8-21(9-11-22)17-5-3-2-4-15(17)19/h2-7,12,20H,8-11H2,1H3
InChIKeyWQGQPEOEKDGGQH-UHFFFAOYSA-N
MW358.37 g/mol
LogP2.74
Rot. Bonds4

About [4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone

[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone (PubChem CID 24531603) has the molecular formula C18H19FN4O3 and a molecular weight of 358.37 g/mol. Its IUPAC name is [4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone.

Molecular Properties

Compound Name[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
PubChem CID24531603
Molecular FormulaC18H19FN4O3
Molecular Weight358.37 g/mol
Exact Mass358.14
IUPAC Name[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone
SMILESCNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C18H19FN4O3/c1-20-16-7-6-13(23(25)26)12-14(16)18(24)22-10-8-21(9-11-22)17-5-3-2-4-15(17)19/h2-7,12,20H,8-11H2,1H3
InChIKeyWQGQPEOEKDGGQH-UHFFFAOYSA-N
XLogP2.74
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-fluorophenyl)piperazin-1-yl]-(5-nitro-2-piperidin-1-ylphenyl)methanone
CID 55342790
[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 18104774
(3,5-dinitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 2496852
[2-(methylamino)-5-nitrophenyl]-(1-oxo-1,4-thiazinan-4-yl)methanone
CID 62181229
(2-fluorophenyl)-[4-(2-methyl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2964854
(4,5-dimethoxy-2-nitrophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1312765
2-fluoro-6-[4-(2-methoxy-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
CID 33277567
2-(4-benzoylpiperazin-1-yl)-N-methyl-5-nitrobenzamide
CID 87020739
(2R)-2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(2-methyl-4-nitrophenyl)propanamide
CID 7390087
2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(3-nitrophenyl)-2-oxoacetamide
CID 45001002
[4-(cyclopropylamino)-3-nitrophenyl]-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 26590612
2,4-bis[4-[4-[2-(2,5-dihydropyrrol-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-3-fluorophenyl]pentan-3-one
CID 174497103

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone?
The IUPAC name of [4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone (CID 24531603) is [4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone.
What is the SMILES notation for [4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone?
The canonical SMILES for [4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone is CNc1ccc([N+](=O)[O-])cc1C(=O)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of [4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone?
The InChIKey is WQGQPEOEKDGGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN4O3/c1-20-16-7-6-13(23(25)26)12-14(16)18(24)22-10-8-21(9-11-22)17-5-3-2-4-15(17)19/h2-7,12,20H,8-11H2,1H3.
What are the key properties of [4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone?
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone has a molecular weight of 358.37 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluorophenyl)piperazin-1-yl]-[2-(methylamino)-5-nitrophenyl]methanone is sourced from PubChem (CID 24531603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).