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

C20H16ClF3N4O2 — CID 2964872

IUPAC7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H16ClF3N4O2/c21-14-2-3-15-16(12-14)25-6-5-17(15)26-7-9-27(10-8-26)18-4-1-13(20(22,23)24)11-19(18)28(29)30/h1-6,11-12H,7-10H2
InChIKeyAYCWYGCUFGAPJN-UHFFFAOYSA-N
MW436.82 g/mol
LogP5.14
Rot. Bonds3

About 7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline

7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline (PubChem CID 2964872) has the molecular formula C20H16ClF3N4O2 and a molecular weight of 436.82 g/mol. Its IUPAC name is 7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline.

Molecular Properties

Compound Name7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
PubChem CID2964872
Molecular FormulaC20H16ClF3N4O2
Molecular Weight436.82 g/mol
Exact Mass436.09
IUPAC Name7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
SMILESO=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C20H16ClF3N4O2/c21-14-2-3-15-16(12-14)25-6-5-17(15)26-7-9-27(10-8-26)18-4-1-13(20(22,23)24)11-19(18)28(29)30/h1-6,11-12H,7-10H2
InChIKeyAYCWYGCUFGAPJN-UHFFFAOYSA-N
XLogP5.14
TPSA62.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.82
LogP ≤ 55.14
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 7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
The IUPAC name of 7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline (CID 2964872) is 7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline.
What is the SMILES notation for 7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
The canonical SMILES for 7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline is O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of 7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
The InChIKey is AYCWYGCUFGAPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF3N4O2/c21-14-2-3-15-16(12-14)25-6-5-17(15)26-7-9-27(10-8-26)18-4-1-13(20(22,23)24)11-19(18)28(29)30/h1-6,11-12H,7-10H2.
What are the key properties of 7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline?
7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline has a molecular weight of 436.82 g/mol, XLogP of 5.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline is sourced from PubChem (CID 2964872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).