1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine

C23H25F2N5O2 — CID 90671192

IUPAC1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
SMILESCc1ncc([N+](=O)[O-])n1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H25F2N5O2/c1-17-26-16-22(30(31)32)29(17)15-12-27-10-13-28(14-11-27)23(18-2-6-20(24)7-3-18)19-4-8-21(25)9-5-19/h2-9,16,23H,10-15H2,1H3
InChIKeyYXAQNOYHJOLCIN-UHFFFAOYSA-N
MW441.48 g/mol
LogP3.79
Rot. Bonds7

About 1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine

1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine (PubChem CID 90671192) has the molecular formula C23H25F2N5O2 and a molecular weight of 441.48 g/mol. Its IUPAC name is 1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine.

Molecular Properties

Compound Name1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
PubChem CID90671192
Molecular FormulaC23H25F2N5O2
Molecular Weight441.48 g/mol
Exact Mass441.20
IUPAC Name1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine
SMILESCc1ncc([N+](=O)[O-])n1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C23H25F2N5O2/c1-17-26-16-22(30(31)32)29(17)15-12-27-10-13-28(14-11-27)23(18-2-6-20(24)7-3-18)19-4-8-21(25)9-5-19/h2-9,16,23H,10-15H2,1H3
InChIKeyYXAQNOYHJOLCIN-UHFFFAOYSA-N
XLogP3.79
TPSA67.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.48
LogP ≤ 53.79
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine?
The IUPAC name of 1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine (CID 90671192) is 1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine.
What is the SMILES notation for 1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine?
The canonical SMILES for 1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine is Cc1ncc([N+](=O)[O-])n1CCN1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine?
The InChIKey is YXAQNOYHJOLCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N5O2/c1-17-26-16-22(30(31)32)29(17)15-12-27-10-13-28(14-11-27)23(18-2-6-20(24)7-3-18)19-4-8-21(25)9-5-19/h2-9,16,23H,10-15H2,1H3.
What are the key properties of 1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine?
1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine has a molecular weight of 441.48 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-fluorophenyl)methyl]-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]piperazine is sourced from PubChem (CID 90671192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).