tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine

C30H27F8N5O2 — CID 158238408

IUPACtert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine
SMILESCCc1ccc(-c2cncc(F)c2)nc1C(F)(F)F.CN(C(=O)OC(C)(C)C)c1ccc(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C17H17F4N3O2.C13H10F4N2/c1-16(2,3)26-15(25)24(4)13-6-5-12(23-14(13)17(19,20)21)10-7-11(18)9-22-8-10;1-2-8-3-4-11(19-12(8)13(15,16)17)9-5-10(14)7-18-6-9/h5-9H,1-4H3;3-7H,2H2,1H3
InChIKeyGFGFAUPKUMDZML-UHFFFAOYSA-N
MW641.56 g/mol
LogP8.54
Rot. Bonds4

About tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine

tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine (PubChem CID 158238408) has the molecular formula C30H27F8N5O2 and a molecular weight of 641.56 g/mol. Its IUPAC name is tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine.

Molecular Properties

Compound Nametert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine
PubChem CID158238408
Molecular FormulaC30H27F8N5O2
Molecular Weight641.56 g/mol
Exact Mass641.20
IUPAC Nametert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine
SMILESCCc1ccc(-c2cncc(F)c2)nc1C(F)(F)F.CN(C(=O)OC(C)(C)C)c1ccc(-c2cncc(F)c2)nc1C(F)(F)F
InChIInChI=1S/C17H17F4N3O2.C13H10F4N2/c1-16(2,3)26-15(25)24(4)13-6-5-12(23-14(13)17(19,20)21)10-7-11(18)9-22-8-10;1-2-8-3-4-11(19-12(8)13(15,16)17)9-5-10(14)7-18-6-9/h5-9H,1-4H3;3-7H,2H2,1H3
InChIKeyGFGFAUPKUMDZML-UHFFFAOYSA-N
XLogP8.54
TPSA81.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.56
LogP ≤ 58.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine?
The IUPAC name of tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine (CID 158238408) is tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine.
What is the SMILES notation for tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine?
The canonical SMILES for tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine is CCc1ccc(-c2cncc(F)c2)nc1C(F)(F)F.CN(C(=O)OC(C)(C)C)c1ccc(-c2cncc(F)c2)nc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine?
The InChIKey is GFGFAUPKUMDZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F4N3O2.C13H10F4N2/c1-16(2,3)26-15(25)24(4)13-6-5-12(23-14(13)17(19,20)21)10-7-11(18)9-22-8-10;1-2-8-3-4-11(19-12(8)13(15,16)17)9-5-10(14)7-18-6-9/h5-9H,1-4H3;3-7H,2H2,1H3.
What are the key properties of tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine?
tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine has a molecular weight of 641.56 g/mol, XLogP of 8.54, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)-3-pyridinyl]-N-methylcarbamate;3-ethyl-6-(5-fluoro-3-pyridinyl)-2-(trifluoromethyl)pyridine is sourced from PubChem (CID 158238408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).