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

C20H20FN3O3 — CID 51291999

IUPAC[2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CC1c1ccc(F)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20FN3O3/c21-15-7-5-14(6-8-15)16-13-17(16)20(25)23-11-9-22(10-12-23)18-3-1-2-4-19(18)24(26)27/h1-8,16-17H,9-13H2
InChIKeyRPKKLAHSRQELGC-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.19
Rot. Bonds4

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

[2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 51291999) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is [2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
PubChem CID51291999
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Name[2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
SMILESO=C(C1CC1c1ccc(F)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H20FN3O3/c21-15-7-5-14(6-8-15)16-13-17(16)20(25)23-11-9-22(10-12-23)18-3-1-2-4-19(18)24(26)27/h1-8,16-17H,9-13H2
InChIKeyRPKKLAHSRQELGC-UHFFFAOYSA-N
XLogP3.19
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-[3-fluoro-4-[4-[2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]phenyl]ethanone
CID 51292338
[4-(2,5-dimethylphenyl)piperazin-1-yl]-[(2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 159187569
[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-[4-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 94525636
[4-[5-chloro-2-(trifluoromethyl)phenyl]piperazin-1-yl]-[2-(4-fluorophenyl)cyclopropyl]methanone
CID 137436681
[(1S,2S)-2-(4-fluorophenyl)cyclopropyl]-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 94532811
[4-(2,6-difluorobenzoyl)piperazin-1-yl]-[(1R,2R)-2-(4-fluorophenyl)cyclopropyl]methanone
CID 51896883
(E)-1-[4-[(1S,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 51897927
2-[4-[(1R,2S)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142598
2-[4-[(1S,2R)-2-phenylcyclopropanecarbonyl]-1,4-diazepan-1-yl]benzonitrile
CID 95142592
[2-(2,3-dihydroindole-1-carbonyl)cyclohexyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone
CID 46563046
[1-(2-nitrophenyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 27670338
[(3R,5R)-3,5-dimethylpiperidin-1-yl]-[1-(2-nitrophenyl)piperidin-4-yl]methanone
CID 40954386

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of [2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone (CID 51291999) is [2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for [2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for [2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is O=C(C1CC1c1ccc(F)cc1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is RPKKLAHSRQELGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c21-15-7-5-14(6-8-15)16-13-17(16)20(25)23-11-9-22(10-12-23)18-3-1-2-4-19(18)24(26)27/h1-8,16-17H,9-13H2.
What are the key properties of [2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone?
[2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 369.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)cyclopropyl]-[4-(2-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 51291999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).