7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine

C18H13Cl3F3N3O2 — CID 139385530

IUPAC7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(NCC(F)(F)F)n2)c1Cl
InChIInChI=1S/C18H13Cl3F3N3O2/c1-28-11-5-12(29-2)16(21)14(15(11)20)10-3-8-6-25-13(19)4-9(8)17(27-10)26-7-18(22,23)24/h3-6H,7H2,1-2H3,(H,26,27)
InChIKeyPJZFFTHYTIOSKU-UHFFFAOYSA-N
MW466.67 g/mol
LogP6.25
Rot. Bonds5

About 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine

7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine (PubChem CID 139385530) has the molecular formula C18H13Cl3F3N3O2 and a molecular weight of 466.67 g/mol. Its IUPAC name is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine.

Molecular Properties

Compound Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine
PubChem CID139385530
Molecular FormulaC18H13Cl3F3N3O2
Molecular Weight466.67 g/mol
Exact Mass465.00
IUPAC Name7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine
SMILESCOc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(NCC(F)(F)F)n2)c1Cl
InChIInChI=1S/C18H13Cl3F3N3O2/c1-28-11-5-12(29-2)16(21)14(15(11)20)10-3-8-6-25-13(19)4-9(8)17(27-10)26-7-18(22,23)24/h3-6H,7H2,1-2H3,(H,26,27)
InChIKeyPJZFFTHYTIOSKU-UHFFFAOYSA-N
XLogP6.25
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.67
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine?
The IUPAC name of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine (CID 139385530) is 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine.
What is the SMILES notation for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine?
The canonical SMILES for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine is COc1cc(OC)c(Cl)c(-c2cc3cnc(Cl)cc3c(NCC(F)(F)F)n2)c1Cl.
What is the InChIKey of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine?
The InChIKey is PJZFFTHYTIOSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl3F3N3O2/c1-28-11-5-12(29-2)16(21)14(15(11)20)10-3-8-6-25-13(19)4-9(8)17(27-10)26-7-18(22,23)24/h3-6H,7H2,1-2H3,(H,26,27).
What are the key properties of 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine?
7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine has a molecular weight of 466.67 g/mol, XLogP of 6.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-(2,6-dichloro-3,5-dimethoxyphenyl)-N-(2,2,2-trifluoroethyl)-2,6-naphthyridin-1-amine is sourced from PubChem (CID 139385530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).