2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline

C21H19F3N4O2 — CID 3726239

IUPAC2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
SMILESCc1cc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c2ccccc2n1
InChIInChI=1S/C21H19F3N4O2/c1-14-12-19(16-4-2-3-5-17(16)25-14)27-10-8-26(9-11-27)18-7-6-15(21(22,23)24)13-20(18)28(29)30/h2-7,12-13H,8-11H2,1H3
InChIKeyJHFSCODFHNZLRH-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.80
Rot. Bonds3

About 2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline

2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline (PubChem CID 3726239) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
PubChem CID3726239
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
SMILESCc1cc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c2ccccc2n1
InChIInChI=1S/C21H19F3N4O2/c1-14-12-19(16-4-2-3-5-17(16)25-14)27-10-8-26(9-11-27)18-7-6-15(21(22,23)24)13-20(18)28(29)30/h2-7,12-13H,8-11H2,1H3
InChIKeyJHFSCODFHNZLRH-UHFFFAOYSA-N
XLogP4.80
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.80
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 2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
The IUPAC name of 2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline (CID 3726239) is 2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
The canonical SMILES for 2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline is Cc1cc(N2CCN(c3ccc(C(F)(F)F)cc3[N+](=O)[O-])CC2)c2ccccc2n1.
What is the InChIKey of 2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
The InChIKey is JHFSCODFHNZLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-14-12-19(16-4-2-3-5-17(16)25-14)27-10-8-26(9-11-27)18-7-6-15(21(22,23)24)13-20(18)28(29)30/h2-7,12-13H,8-11H2,1H3.
What are the key properties of 2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline has a molecular weight of 416.40 g/mol, XLogP of 4.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 3726239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).