4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline

C22H19F4N3O4 — CID 166365776

IUPAC4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline
SMILESCOc1cc2ncc([N+](=O)[O-])c(N3CCC(c4ccc(C(F)(F)F)cc4F)C3)c2cc1OC
InChIInChI=1S/C22H19F4N3O4/c1-32-19-8-15-17(9-20(19)33-2)27-10-18(29(30)31)21(15)28-6-5-12(11-28)14-4-3-13(7-16(14)23)22(24,25)26/h3-4,7-10,12H,5-6,11H2,1-2H3
InChIKeyRNPWJSRBRNBDDL-UHFFFAOYSA-N
MW465.40 g/mol
LogP5.31
Rot. Bonds5

About 4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline

4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline (PubChem CID 166365776) has the molecular formula C22H19F4N3O4 and a molecular weight of 465.40 g/mol. Its IUPAC name is 4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline.

Molecular Properties

Compound Name4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline
PubChem CID166365776
Molecular FormulaC22H19F4N3O4
Molecular Weight465.40 g/mol
Exact Mass465.13
IUPAC Name4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline
SMILESCOc1cc2ncc([N+](=O)[O-])c(N3CCC(c4ccc(C(F)(F)F)cc4F)C3)c2cc1OC
InChIInChI=1S/C22H19F4N3O4/c1-32-19-8-15-17(9-20(19)33-2)27-10-18(29(30)31)21(15)28-6-5-12(11-28)14-4-3-13(7-16(14)23)22(24,25)26/h3-4,7-10,12H,5-6,11H2,1-2H3
InChIKeyRNPWJSRBRNBDDL-UHFFFAOYSA-N
XLogP5.31
TPSA77.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.40
LogP ≤ 55.31
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 4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline?
The IUPAC name of 4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline (CID 166365776) is 4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline.
What is the SMILES notation for 4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline?
The canonical SMILES for 4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline is COc1cc2ncc([N+](=O)[O-])c(N3CCC(c4ccc(C(F)(F)F)cc4F)C3)c2cc1OC.
What is the InChIKey of 4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline?
The InChIKey is RNPWJSRBRNBDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N3O4/c1-32-19-8-15-17(9-20(19)33-2)27-10-18(29(30)31)21(15)28-6-5-12(11-28)14-4-3-13(7-16(14)23)22(24,25)26/h3-4,7-10,12H,5-6,11H2,1-2H3.
What are the key properties of 4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline?
4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline has a molecular weight of 465.40 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-fluoro-4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-6,7-dimethoxy-3-nitroquinoline is sourced from PubChem (CID 166365776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).