3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one

C20H20FN3O4 — CID 67702925

IUPAC3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
SMILESO=C(CCN1CCNCC1C(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20FN3O4/c21-16-5-1-15(2-6-16)20(26)18-13-22-10-12-23(18)11-9-19(25)14-3-7-17(8-4-14)24(27)28/h1-8,18,22H,9-13H2
InChIKeyVRQQHFIYCXXFJC-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.46
Rot. Bonds7

About 3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one

3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one (PubChem CID 67702925) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
PubChem CID67702925
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
SMILESO=C(CCN1CCNCC1C(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H20FN3O4/c21-16-5-1-15(2-6-16)20(26)18-13-22-10-12-23(18)11-9-19(25)14-3-7-17(8-4-14)24(27)28/h1-8,18,22H,9-13H2
InChIKeyVRQQHFIYCXXFJC-UHFFFAOYSA-N
XLogP2.46
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(4-fluorophenyl)-2-(4-nitrophenyl)ethanone
CID 23372647
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10161778
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride
CID 10161777
1-[3-(4-nitrophenyl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 93213304
2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetic acid
CID 91207736
1-(4-fluoro-3-nitrophenyl)-3-piperazin-1-ylpropan-1-one
CID 82136464
1-(4-fluorophenyl)-3-(3-methylmorpholin-4-yl)propan-1-one
CID 43793076
1-(4-fluorophenyl)-4-[5-(4-nitrophenyl)tetrazol-2-yl]butan-1-one
CID 3859599
methyl 2-[2-[4-(4-nitrophenyl)phenyl]piperazin-1-yl]acetate
CID 90948577
(2R)-2-methyl-1-[3-(4-nitrophenyl)propyl]piperazine
CID 170459835
3-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10116422
3-[(4R,5R)-4-(4-nitrobenzoyl)-5-(4-nitrophenyl)-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-8-yl]-1-(4-nitrophenyl)propan-1-one
CID 10651533

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one?
The IUPAC name of 3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one (CID 67702925) is 3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one?
The canonical SMILES for 3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one is O=C(CCN1CCNCC1C(=O)c1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one?
The InChIKey is VRQQHFIYCXXFJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c21-16-5-1-15(2-6-16)20(26)18-13-22-10-12-23(18)11-9-19(25)14-3-7-17(8-4-14)24(27)28/h1-8,18,22H,9-13H2.
What are the key properties of 3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one?
3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one has a molecular weight of 385.40 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one is sourced from PubChem (CID 67702925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).