tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

C33H38ClF3N4O4 — CID 158840440

IUPACtert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(-c3cccc(C(F)(F)F)c3)nc21.CC(C)(C)OC(=O)N1CCCc2ccc(Cl)nc21
InChIInChI=1S/C20H21F3N2O2.C13H17ClN2O2/c1-19(2,3)27-18(26)25-11-5-7-13-9-10-16(24-17(13)25)14-6-4-8-15(12-14)20(21,22)23;1-13(2,3)18-12(17)16-8-4-5-9-6-7-10(14)15-11(9)16/h4,6,8-10,12H,5,7,11H2,1-3H3;6-7H,4-5,8H2,1-3H3
InChIKeyIYEAIUGNYBULBX-UHFFFAOYSA-N
MW647.14 g/mol
LogP8.88
Rot. Bonds1

About tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate

tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (PubChem CID 158840440) has the molecular formula C33H38ClF3N4O4 and a molecular weight of 647.14 g/mol. Its IUPAC name is tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
PubChem CID158840440
Molecular FormulaC33H38ClF3N4O4
Molecular Weight647.14 g/mol
Exact Mass646.25
IUPAC Nametert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCc2ccc(-c3cccc(C(F)(F)F)c3)nc21.CC(C)(C)OC(=O)N1CCCc2ccc(Cl)nc21
InChIInChI=1S/C20H21F3N2O2.C13H17ClN2O2/c1-19(2,3)27-18(26)25-11-5-7-13-9-10-16(24-17(13)25)14-6-4-8-15(12-14)20(21,22)23;1-13(2,3)18-12(17)16-8-4-5-9-6-7-10(14)15-11(9)16/h4,6,8-10,12H,5,7,11H2,1-3H3;6-7H,4-5,8H2,1-3H3
InChIKeyIYEAIUGNYBULBX-UHFFFAOYSA-N
XLogP8.88
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.14
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate (CID 158840440) is tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCc2ccc(-c3cccc(C(F)(F)F)c3)nc21.CC(C)(C)OC(=O)N1CCCc2ccc(Cl)nc21.
What is the InChIKey of tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
The InChIKey is IYEAIUGNYBULBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O2.C13H17ClN2O2/c1-19(2,3)27-18(26)25-11-5-7-13-9-10-16(24-17(13)25)14-6-4-8-15(12-14)20(21,22)23;1-13(2,3)18-12(17)16-8-4-5-9-6-7-10(14)15-11(9)16/h4,6,8-10,12H,5,7,11H2,1-3H3;6-7H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate?
tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate has a molecular weight of 647.14 g/mol, XLogP of 8.88, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-chloro-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate;tert-butyl 7-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,8-naphthyridine-1-carboxylate is sourced from PubChem (CID 158840440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).