3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one

C20H19F2N3O4 — CID 67702916

IUPAC3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one
SMILESO=C(CCN1CCN(C(=O)c2c(F)cccc2F)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19F2N3O4/c21-15-5-3-6-16(22)19(15)20(27)24-12-10-23(11-13-24)9-8-18(26)14-4-1-2-7-17(14)25(28)29/h1-7H,8-13H2
InChIKeyVYBAKNRCUPBWCP-UHFFFAOYSA-N
MW403.39 g/mol
LogP2.90
Rot. Bonds6

About 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one

3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one (PubChem CID 67702916) has the molecular formula C20H19F2N3O4 and a molecular weight of 403.39 g/mol. Its IUPAC name is 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one
PubChem CID67702916
Molecular FormulaC20H19F2N3O4
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Name3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one
SMILESO=C(CCN1CCN(C(=O)c2c(F)cccc2F)CC1)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H19F2N3O4/c21-15-5-3-6-16(22)19(15)20(27)24-12-10-23(11-13-24)9-8-18(26)14-4-1-2-7-17(14)25(28)29/h1-7H,8-13H2
InChIKeyVYBAKNRCUPBWCP-UHFFFAOYSA-N
XLogP2.90
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 52.90
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

3-[4-(2,3-difluorobenzoyl)piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10116422
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120981277
(2,6-difluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methanone
CID 111439654
(2,6-difluorophenyl)-[4-[(2-fluoro-4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 69111066
[4-[2-(2-chlorophenoxy)ethyl]piperazin-1-yl]-(2-nitrophenyl)methanone
CID 33324353
(4-benzylpiperazin-1-yl)-(2-nitrophenyl)methanone;hydrochloride
CID 171150760
1-(2-fluorophenyl)-3-(4-propylpiperazin-1-yl)propan-1-one
CID 62619011
[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 78849846
3-(4-benzoylpiperazin-1-yl)-1-(3,4-dihydroxy-5-nitrophenyl)propan-1-one;hydrochloride
CID 11419166
2-fluoro-N-[2-[4-(2-fluorobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 3455522
3-(4-cyclopropylpiperazin-1-yl)-1-(2-fluorophenyl)propan-1-one
CID 62645116
(5-fluoro-2-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 60876774

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one?
The IUPAC name of 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one (CID 67702916) is 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one?
The canonical SMILES for 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one is O=C(CCN1CCN(C(=O)c2c(F)cccc2F)CC1)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one?
The InChIKey is VYBAKNRCUPBWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N3O4/c21-15-5-3-6-16(22)19(15)20(27)24-12-10-23(11-13-24)9-8-18(26)14-4-1-2-7-17(14)25(28)29/h1-7H,8-13H2.
What are the key properties of 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one?
3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one has a molecular weight of 403.39 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-difluorobenzoyl)piperazin-1-yl]-1-(2-nitrophenyl)propan-1-one is sourced from PubChem (CID 67702916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).