6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine

C22H16F3N3O2 — CID 126752004

IUPAC6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine
SMILESNc1ccnc2ccc(-c3cccnc3-c3cccc(OCOC(F)(F)F)c3)cc12
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)30-13-29-16-4-1-3-15(11-16)21-17(5-2-9-28-21)14-6-7-20-18(12-14)19(26)8-10-27-20/h1-12H,13H2,(H2,26,27)
InChIKeyMWRODJJZBLZPQB-UHFFFAOYSA-N
MW411.38 g/mol
LogP5.42
Rot. Bonds5

About 6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine

6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine (PubChem CID 126752004) has the molecular formula C22H16F3N3O2 and a molecular weight of 411.38 g/mol. Its IUPAC name is 6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine.

Molecular Properties

Compound Name6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine
PubChem CID126752004
Molecular FormulaC22H16F3N3O2
Molecular Weight411.38 g/mol
Exact Mass411.12
IUPAC Name6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine
SMILESNc1ccnc2ccc(-c3cccnc3-c3cccc(OCOC(F)(F)F)c3)cc12
InChIInChI=1S/C22H16F3N3O2/c23-22(24,25)30-13-29-16-4-1-3-15(11-16)21-17(5-2-9-28-21)14-6-7-20-18(12-14)19(26)8-10-27-20/h1-12H,13H2,(H2,26,27)
InChIKeyMWRODJJZBLZPQB-UHFFFAOYSA-N
XLogP5.42
TPSA70.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.38
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine?
The IUPAC name of 6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine (CID 126752004) is 6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine.
What is the SMILES notation for 6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine?
The canonical SMILES for 6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine is Nc1ccnc2ccc(-c3cccnc3-c3cccc(OCOC(F)(F)F)c3)cc12.
What is the InChIKey of 6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine?
The InChIKey is MWRODJJZBLZPQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O2/c23-22(24,25)30-13-29-16-4-1-3-15(11-16)21-17(5-2-9-28-21)14-6-7-20-18(12-14)19(26)8-10-27-20/h1-12H,13H2,(H2,26,27).
What are the key properties of 6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine?
6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine has a molecular weight of 411.38 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-(trifluoromethoxymethoxy)phenyl]-3-pyridinyl]quinolin-4-amine is sourced from PubChem (CID 126752004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).