[(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate

C22H22FN5O4 — CID 127031079

IUPAC[(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate
SMILESO=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H22FN5O4/c23-18-3-1-17(2-4-18)21(15-25-10-9-24-16-25)32-22(29)27-13-11-26(12-14-27)19-5-7-20(8-6-19)28(30)31/h1-10,16,21H,11-15H2/t21-/m1/s1
InChIKeyULTWFVLLKPONPF-OAQYLSRUSA-N
MW439.45 g/mol
LogP3.63
Rot. Bonds6

About [(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate

[(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate (PubChem CID 127031079) has the molecular formula C22H22FN5O4 and a molecular weight of 439.45 g/mol. Its IUPAC name is [(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate
PubChem CID127031079
Molecular FormulaC22H22FN5O4
Molecular Weight439.45 g/mol
Exact Mass439.17
IUPAC Name[(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate
SMILESO=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H22FN5O4/c23-18-3-1-17(2-4-18)21(15-25-10-9-24-16-25)32-22(29)27-13-11-26(12-14-27)19-5-7-20(8-6-19)28(30)31/h1-10,16,21H,11-15H2/t21-/m1/s1
InChIKeyULTWFVLLKPONPF-OAQYLSRUSA-N
XLogP3.63
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 [(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of [(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate (CID 127031079) is [(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for [(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for [(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate is O=C(O[C@H](Cn1ccnc1)c1ccc(F)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of [(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is ULTWFVLLKPONPF-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H22FN5O4/c23-18-3-1-17(2-4-18)21(15-25-10-9-24-16-25)32-22(29)27-13-11-26(12-14-27)19-5-7-20(8-6-19)28(30)31/h1-10,16,21H,11-15H2/t21-/m1/s1.
What are the key properties of [(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate?
[(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 439.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(4-fluorophenyl)-2-imidazol-1-ylethyl] 4-(4-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 127031079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).