5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline

C20H16F3N5O4 — CID 2868036

IUPAC5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C20H16F3N5O4/c21-20(22,23)13-3-4-16(18(12-13)28(31)32)25-8-10-26(11-9-25)17-6-5-15(27(29)30)14-2-1-7-24-19(14)17/h1-7,12H,8-11H2
InChIKeyCGXQOTXBPZKVCT-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.40
Rot. Bonds4

About 5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline

5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline (PubChem CID 2868036) has the molecular formula C20H16F3N5O4 and a molecular weight of 447.37 g/mol. Its IUPAC name is 5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
PubChem CID2868036
Molecular FormulaC20H16F3N5O4
Molecular Weight447.37 g/mol
Exact Mass447.12
IUPAC Name5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1
InChIInChI=1S/C20H16F3N5O4/c21-20(22,23)13-3-4-16(18(12-13)28(31)32)25-8-10-26(11-9-25)17-6-5-15(27(29)30)14-2-1-7-24-19(14)17/h1-7,12H,8-11H2
InChIKeyCGXQOTXBPZKVCT-UHFFFAOYSA-N
XLogP4.40
TPSA105.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
The IUPAC name of 5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline (CID 2868036) is 5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
The canonical SMILES for 5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccc([N+](=O)[O-])c3cccnc23)CC1.
What is the InChIKey of 5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
The InChIKey is CGXQOTXBPZKVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N5O4/c21-20(22,23)13-3-4-16(18(12-13)28(31)32)25-8-10-26(11-9-25)17-6-5-15(27(29)30)14-2-1-7-24-19(14)17/h1-7,12H,8-11H2.
What are the key properties of 5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline has a molecular weight of 447.37 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 2868036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).