ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate

C18H13ClF3N3O2 — CID 86714218

IUPACethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N3O2/c1-2-27-17(26)12-9-23-13-6-7-14(19)25-16(13)15(12)24-11-5-3-4-10(8-11)18(20,21)22/h3-9H,2H2,1H3,(H,23,24)
InChIKeyRULDIDYCDOHYQH-UHFFFAOYSA-N
MW395.77 g/mol
LogP5.22
Rot. Bonds4

About ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate

ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate (PubChem CID 86714218) has the molecular formula C18H13ClF3N3O2 and a molecular weight of 395.77 g/mol. Its IUPAC name is ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate
PubChem CID86714218
Molecular FormulaC18H13ClF3N3O2
Molecular Weight395.77 g/mol
Exact Mass395.06
IUPAC Nameethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C18H13ClF3N3O2/c1-2-27-17(26)12-9-23-13-6-7-14(19)25-16(13)15(12)24-11-5-3-4-10(8-11)18(20,21)22/h3-9H,2H2,1H3,(H,23,24)
InChIKeyRULDIDYCDOHYQH-UHFFFAOYSA-N
XLogP5.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.77
LogP ≤ 55.22
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 ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate (CID 86714218) is ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate is CCOC(=O)c1cnc2ccc(Cl)nc2c1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate?
The InChIKey is RULDIDYCDOHYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O2/c1-2-27-17(26)12-9-23-13-6-7-14(19)25-16(13)15(12)24-11-5-3-4-10(8-11)18(20,21)22/h3-9H,2H2,1H3,(H,23,24).
What are the key properties of ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate?
ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate has a molecular weight of 395.77 g/mol, XLogP of 5.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-[3-(trifluoromethyl)anilino]-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 86714218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).