(4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate

C24H21F2N3O4 — CID 25021166

IUPAC(4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H21F2N3O4/c25-19-5-1-17(2-6-19)23(18-3-7-20(26)8-4-18)27-13-15-28(16-14-27)24(30)33-22-11-9-21(10-12-22)29(31)32/h1-12,23H,13-16H2
InChIKeyHGVVCSZODUSUMM-UHFFFAOYSA-N
MW453.45 g/mol
LogP4.78
Rot. Bonds5

About (4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate

(4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 25021166) has the molecular formula C24H21F2N3O4 and a molecular weight of 453.45 g/mol. Its IUPAC name is (4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID25021166
Molecular FormulaC24H21F2N3O4
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name(4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIInChI=1S/C24H21F2N3O4/c25-19-5-1-17(2-6-19)23(18-3-7-20(26)8-4-18)27-13-15-28(16-14-27)24(30)33-22-11-9-21(10-12-22)29(31)32/h1-12,23H,13-16H2
InChIKeyHGVVCSZODUSUMM-UHFFFAOYSA-N
XLogP4.78
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 54.78
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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Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of (4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate (CID 25021166) is (4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for (4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for (4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate is O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCN(C(c2ccc(F)cc2)c2ccc(F)cc2)CC1.
What is the InChIKey of (4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is HGVVCSZODUSUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F2N3O4/c25-19-5-1-17(2-6-19)23(18-3-7-20(26)8-4-18)27-13-15-28(16-14-27)24(30)33-22-11-9-21(10-12-22)29(31)32/h1-12,23H,13-16H2.
What are the key properties of (4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate?
(4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 453.45 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 4-[bis(4-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 25021166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).