[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

C21H12F9NO3 — CID 2811165

IUPAC[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCc1nc(C(F)(F)F)ccc1C(=O)OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H12F9NO3/c1-10-15(3-5-17(31-10)21(28,29)30)18(32)33-9-14-2-4-16(34-14)11-6-12(19(22,23)24)8-13(7-11)20(25,26)27/h2-8H,9H2,1H3
InChIKeyCGMMHICJFPCJIG-UHFFFAOYSA-N
MW497.31 g/mol
LogP7.06
Rot. Bonds4

About [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate

[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 2811165) has the molecular formula C21H12F9NO3 and a molecular weight of 497.31 g/mol. Its IUPAC name is [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID2811165
Molecular FormulaC21H12F9NO3
Molecular Weight497.31 g/mol
Exact Mass497.07
IUPAC Name[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate
SMILESCc1nc(C(F)(F)F)ccc1C(=O)OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1
InChIInChI=1S/C21H12F9NO3/c1-10-15(3-5-17(31-10)21(28,29)30)18(32)33-9-14-2-4-16(34-14)11-6-12(19(22,23)24)8-13(7-11)20(25,26)27/h2-8H,9H2,1H3
InChIKeyCGMMHICJFPCJIG-UHFFFAOYSA-N
XLogP7.06
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.31
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate (CID 2811165) is [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate is Cc1nc(C(F)(F)F)ccc1C(=O)OCc1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1.
What is the InChIKey of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is CGMMHICJFPCJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12F9NO3/c1-10-15(3-5-17(31-10)21(28,29)30)18(32)33-9-14-2-4-16(34-14)11-6-12(19(22,23)24)8-13(7-11)20(25,26)27/h2-8H,9H2,1H3.
What are the key properties of [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate?
[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 497.31 g/mol, XLogP of 7.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]methyl 2-methyl-6-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 2811165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).