3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile

C22H22FN5O4 — CID 44580304

IUPAC3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C22H22FN5O4/c23-19-13-16(15-24)1-3-21(19)25-5-7-27(8-6-25)22(29)18-14-17(28(30)31)2-4-20(18)26-9-11-32-12-10-26/h1-4,13-14H,5-12H2
InChIKeyLBZBNXJJDUYMAX-UHFFFAOYSA-N
MW439.45 g/mol
LogP2.40
Rot. Bonds4

About 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile

3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile (PubChem CID 44580304) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
PubChem CID44580304
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C22H22FN5O4/c23-19-13-16(15-24)1-3-21(19)25-5-7-27(8-6-25)22(29)18-14-17(28(30)31)2-4-20(18)26-9-11-32-12-10-26/h1-4,13-14H,5-12H2
InChIKeyLBZBNXJJDUYMAX-UHFFFAOYSA-N
XLogP2.40
TPSA102.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1-(3-Fluoro-4-(4-(5-nitro-2-(piperidin-1-yl)benzoyl)piperazin-1-yl)phenyl)ethanone
CID 11465204
1-(3-Fluoro-4-{4-[2-(4-methyl-1-piperazinyl)-5-nitrobenzoyl]-1-piperazinyl}phenyl)-1-propanone
CID 2885266
(2-Fluorophenyl)-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazin-1-yl]methanone
CID 2889326
Morpholin-4-yl-(2-morpholin-4-yl-5-nitrophenyl)methanone
CID 2920052
1-Methyl-4-[4-nitro-2-(1-piperidinylcarbonyl)phenyl]piperazine
CID 2935079
N-[2-(4-morpholinyl)ethyl]-2-[(3-nitrobenzoyl)amino]benzamide
CID 2944373
N-[[4-(dimethylamino)phenyl]methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 9304280
2-(4-(2-Morpholino-5-nitrobenzoyl)piperazin-1-yl)-5-(trifluoromethyl)benzonitrile
CID 11156047
Ethanone, 1-[3-fluoro-4-[4-[2-(4-morpholinyl)-5-nitrobenzoyl]-1-piperazinyl]phenyl]-
CID 11396919
1-(4-(4-(2-(Dimethylamino)-5-nitrobenzoyl)piperazin-1-yl)-3-fluorophenyl)ethanone
CID 18098131
(4-(3-Chlorophenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 26365758
(2-Morpholino-5-nitrophenyl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 29297108

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile?
The IUPAC name of 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile (CID 44580304) is 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile is N#Cc1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile?
The InChIKey is LBZBNXJJDUYMAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN5O4/c23-19-13-16(15-24)1-3-21(19)25-5-7-27(8-6-25)22(29)18-14-17(28(30)31)2-4-20(18)26-9-11-32-12-10-26/h1-4,13-14H,5-12H2.
What are the key properties of 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile?
3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile has a molecular weight of 439.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[4-(2-morpholin-4-yl-5-nitrobenzoyl)piperazin-1-yl]benzonitrile is sourced from PubChem (CID 44580304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).