1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride

C20H23Cl2F2N3O3 — CID 67730447

IUPAC1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride
SMILESCl.Cl.O=C(Cc1ccc([N+](=O)[O-])cc1)CN1CCN(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C20H21F2N3O3.2ClH/c21-17-3-6-20(22)16(12-17)13-23-7-9-24(10-8-23)14-19(26)11-15-1-4-18(5-2-15)25(27)28;;/h1-6,12H,7-11,13-14H2;2*1H
InChIKeyQBUWIAYNWGJQDS-UHFFFAOYSA-N
MW462.32 g/mol
LogP3.65
Rot. Bonds7

About 1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride

1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride (PubChem CID 67730447) has the molecular formula C20H23Cl2F2N3O3 and a molecular weight of 462.32 g/mol. Its IUPAC name is 1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride
PubChem CID67730447
Molecular FormulaC20H23Cl2F2N3O3
Molecular Weight462.32 g/mol
Exact Mass461.11
IUPAC Name1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride
SMILESCl.Cl.O=C(Cc1ccc([N+](=O)[O-])cc1)CN1CCN(Cc2cc(F)ccc2F)CC1
InChIInChI=1S/C20H21F2N3O3.2ClH/c21-17-3-6-20(22)16(12-17)13-23-7-9-24(10-8-23)14-19(26)11-15-1-4-18(5-2-15)25(27)28;;/h1-6,12H,7-11,13-14H2;2*1H
InChIKeyQBUWIAYNWGJQDS-UHFFFAOYSA-N
XLogP3.65
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 53.65
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-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one;dihydrochloride
CID 10161777
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(3-nitrophenyl)propan-2-one;dihydrochloride
CID 67760168
3-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-1-(4-nitrophenyl)propan-1-one
CID 10161778
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(4-nitrophenyl)methyl]piperazine
CID 9436054
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-(4-iodophenyl)propan-2-one;dihydrochloride
CID 67730424
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-(2,4-difluorophenyl)sulfonyl-4-[(4-nitrophenyl)methyl]piperazine
CID 8771280
N-(2,4-difluorophenyl)-2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 4818651
1-(4-fluorophenyl)-3-(4-hydroxy-4-methylpiperidin-1-yl)propan-2-one
CID 81103142
(3,4-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23736422
1-[1-[(2-fluoro-5-nitrophenyl)methyl]piperidin-4-yl]-3-methylurea
CID 146142229
[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 146048643

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride?
The IUPAC name of 1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride (CID 67730447) is 1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride.
What is the SMILES notation for 1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride?
The canonical SMILES for 1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride is Cl.Cl.O=C(Cc1ccc([N+](=O)[O-])cc1)CN1CCN(Cc2cc(F)ccc2F)CC1.
What is the InChIKey of 1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride?
The InChIKey is QBUWIAYNWGJQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N3O3.2ClH/c21-17-3-6-20(22)16(12-17)13-23-7-9-24(10-8-23)14-19(26)11-15-1-4-18(5-2-15)25(27)28;;/h1-6,12H,7-11,13-14H2;2*1H.
What are the key properties of 1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride?
1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride has a molecular weight of 462.32 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]-3-(4-nitrophenyl)propan-2-one;dihydrochloride is sourced from PubChem (CID 67730447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).