[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate

C21H21FN6O4 — CID 90682594

IUPAC[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESO=C(OC(Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21FN6O4/c22-17-5-3-16(4-6-17)19(14-25-9-8-23-15-25)32-21(29)27-12-10-26(11-13-27)20-18(28(30)31)2-1-7-24-20/h1-9,15,19H,10-14H2
InChIKeyXXRMPOPREBBDOA-UHFFFAOYSA-N
MW440.44 g/mol
LogP3.03
Rot. Bonds6

About [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate

[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate (PubChem CID 90682594) has the molecular formula C21H21FN6O4 and a molecular weight of 440.44 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate
PubChem CID90682594
Molecular FormulaC21H21FN6O4
Molecular Weight440.44 g/mol
Exact Mass440.16
IUPAC Name[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate
SMILESO=C(OC(Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C21H21FN6O4/c22-17-5-3-16(4-6-17)19(14-25-9-8-23-15-25)32-21(29)27-12-10-26(11-13-27)20-18(28(30)31)2-1-7-24-20/h1-9,15,19H,10-14H2
InChIKeyXXRMPOPREBBDOA-UHFFFAOYSA-N
XLogP3.03
TPSA106.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.44
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The IUPAC name of [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate (CID 90682594) is [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate.
What is the SMILES notation for [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The canonical SMILES for [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate is O=C(OC(Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate?
The InChIKey is XXRMPOPREBBDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN6O4/c22-17-5-3-16(4-6-17)19(14-25-9-8-23-15-25)32-21(29)27-12-10-26(11-13-27)20-18(28(30)31)2-1-7-24-20/h1-9,15,19H,10-14H2.
What are the key properties of [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate?
[1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate has a molecular weight of 440.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(3-nitro-2-pyridinyl)piperazine-1-carboxylate is sourced from PubChem (CID 90682594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).