[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

C19H21FN4O3 — CID 9081443

IUPAC[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21FN4O3/c1-21(2)17-8-3-14(13-18(17)24(26)27)19(25)23-11-9-22(10-12-23)16-6-4-15(20)5-7-16/h3-8,13H,9-12H2,1-2H3
InChIKeyZGXYWHWYRZWEJG-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.76
Rot. Bonds4

About [4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone

[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (PubChem CID 9081443) has the molecular formula C19H21FN4O3 and a molecular weight of 372.40 g/mol. Its IUPAC name is [4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
PubChem CID9081443
Molecular FormulaC19H21FN4O3
Molecular Weight372.40 g/mol
Exact Mass372.16
IUPAC Name[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
SMILESCN(C)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21FN4O3/c1-21(2)17-8-3-14(13-18(17)24(26)27)19(25)23-11-9-22(10-12-23)16-6-4-15(20)5-7-16/h3-8,13H,9-12H2,1-2H3
InChIKeyZGXYWHWYRZWEJG-UHFFFAOYSA-N
XLogP2.76
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.76
H-Bond Donors ≤ 50
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-(4-fluorophenyl)piperazin-1-yl]-(3-nitro-4-piperidin-1-ylphenyl)methanone
CID 7494443
[4-(4-fluorophenyl)piperazin-1-yl]-(4-morpholin-4-yl-3-nitrophenyl)methanone
CID 9081821
[4-(dimethylamino)-3-nitrophenyl]-[3-(4-fluorophenyl)-5,7-dihydro-4H-[1,2]oxazolo[3,4-c]pyridin-6-yl]methanone
CID 108743251
[4-(dimethylamino)-3-nitrophenyl]-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]methanone
CID 108727141
(3,4-dimethylphenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 669359
[4-(3-chlorophenyl)sulfanyl-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 4101662
[4-(4-fluorophenyl)piperazin-1-yl]-(5-methylsulfanyl-2-nitrophenyl)methanone
CID 51265690
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 2964847
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone
CID 36723759
[4-(dimethylamino)-3-nitrophenyl]-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 26869217
(2,4-dinitrophenyl)-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 3849279
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The IUPAC name of [4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone (CID 9081443) is [4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is CN(C)c1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
The InChIKey is ZGXYWHWYRZWEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O3/c1-21(2)17-8-3-14(13-18(17)24(26)27)19(25)23-11-9-22(10-12-23)16-6-4-15(20)5-7-16/h3-8,13H,9-12H2,1-2H3.
What are the key properties of [4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone?
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone has a molecular weight of 372.40 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 9081443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).