1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine

C24H20ClF3N4O4 — CID 4649596

IUPAC1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H20ClF3N4O4/c25-19-8-6-17(7-9-19)22(16-4-2-1-3-5-16)29-10-12-30(13-11-29)23-20(31(33)34)14-18(24(26,27)28)15-21(23)32(35)36/h1-9,14-15,22H,10-13H2
InChIKeyVKTGCJVCOJANOJ-UHFFFAOYSA-N
MW520.90 g/mol
LogP6.09
Rot. Bonds6

About 1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine

1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine (PubChem CID 4649596) has the molecular formula C24H20ClF3N4O4 and a molecular weight of 520.90 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
PubChem CID4649596
Molecular FormulaC24H20ClF3N4O4
Molecular Weight520.90 g/mol
Exact Mass520.11
IUPAC Name1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H20ClF3N4O4/c25-19-8-6-17(7-9-19)22(16-4-2-1-3-5-16)29-10-12-30(13-11-29)23-20(31(33)34)14-18(24(26,27)28)15-21(23)32(35)36/h1-9,14-15,22H,10-13H2
InChIKeyVKTGCJVCOJANOJ-UHFFFAOYSA-N
XLogP6.09
TPSA92.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.90
LogP ≤ 56.09
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-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine?
The IUPAC name of 1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine (CID 4649596) is 1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine.
What is the SMILES notation for 1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine?
The canonical SMILES for 1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine is O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1N1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine?
The InChIKey is VKTGCJVCOJANOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O4/c25-19-8-6-17(7-9-19)22(16-4-2-1-3-5-16)29-10-12-30(13-11-29)23-20(31(33)34)14-18(24(26,27)28)15-21(23)32(35)36/h1-9,14-15,22H,10-13H2.
What are the key properties of 1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine?
1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine has a molecular weight of 520.90 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-phenylmethyl]-4-[2,6-dinitro-4-(trifluoromethyl)phenyl]piperazine is sourced from PubChem (CID 4649596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).