1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine

C24H23ClFN3O2 — CID 54430927

IUPAC1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(C(c3ccccc3)c3ccc(F)cc3)CC2)ccc1Cl
InChIInChI=1S/C24H23ClFN3O2/c25-22-11-6-18(16-23(22)29(30)31)17-27-12-14-28(15-13-27)24(19-4-2-1-3-5-19)20-7-9-21(26)10-8-20/h1-11,16,24H,12-15,17H2
InChIKeyWHKMAFBGSRLIOU-UHFFFAOYSA-N
MW439.92 g/mol
LogP5.29
Rot. Bonds6

About 1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine

1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine (PubChem CID 54430927) has the molecular formula C24H23ClFN3O2 and a molecular weight of 439.92 g/mol. Its IUPAC name is 1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine.

Molecular Properties

Compound Name1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine
PubChem CID54430927
Molecular FormulaC24H23ClFN3O2
Molecular Weight439.92 g/mol
Exact Mass439.15
IUPAC Name1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine
SMILESO=[N+]([O-])c1cc(CN2CCN(C(c3ccccc3)c3ccc(F)cc3)CC2)ccc1Cl
InChIInChI=1S/C24H23ClFN3O2/c25-22-11-6-18(16-23(22)29(30)31)17-27-12-14-28(15-13-27)24(19-4-2-1-3-5-19)20-7-9-21(26)10-8-20/h1-11,16,24H,12-15,17H2
InChIKeyWHKMAFBGSRLIOU-UHFFFAOYSA-N
XLogP5.29
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.92
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine?
The IUPAC name of 1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine (CID 54430927) is 1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine.
What is the SMILES notation for 1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine?
The canonical SMILES for 1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine is O=[N+]([O-])c1cc(CN2CCN(C(c3ccccc3)c3ccc(F)cc3)CC2)ccc1Cl.
What is the InChIKey of 1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine?
The InChIKey is WHKMAFBGSRLIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O2/c25-22-11-6-18(16-23(22)29(30)31)17-27-12-14-28(15-13-27)24(19-4-2-1-3-5-19)20-7-9-21(26)10-8-20/h1-11,16,24H,12-15,17H2.
What are the key properties of 1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine?
1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine has a molecular weight of 439.92 g/mol, XLogP of 5.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-nitrophenyl)methyl]-4-[(4-fluorophenyl)-phenylmethyl]piperazine is sourced from PubChem (CID 54430927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).