2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one

C21H18F3NO2 — CID 57479279

IUPAC2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one
SMILESCc1cc(=O)c(-c2ccc(CCc3cccc(C(F)(F)F)c3)nc2)c(C)o1
InChIInChI=1S/C21H18F3NO2/c1-13-10-19(26)20(14(2)27-13)16-7-9-18(25-12-16)8-6-15-4-3-5-17(11-15)21(22,23)24/h3-5,7,9-12H,6,8H2,1-2H3
InChIKeyARBSVMHMTWNLTB-UHFFFAOYSA-N
MW373.37 g/mol
LogP5.12
Rot. Bonds4

About 2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one

2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one (PubChem CID 57479279) has the molecular formula C21H18F3NO2 and a molecular weight of 373.37 g/mol. Its IUPAC name is 2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one.

Molecular Properties

Compound Name2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one
PubChem CID57479279
Molecular FormulaC21H18F3NO2
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Name2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one
SMILESCc1cc(=O)c(-c2ccc(CCc3cccc(C(F)(F)F)c3)nc2)c(C)o1
InChIInChI=1S/C21H18F3NO2/c1-13-10-19(26)20(14(2)27-13)16-7-9-18(25-12-16)8-6-15-4-3-5-17(11-15)21(22,23)24/h3-5,7,9-12H,6,8H2,1-2H3
InChIKeyARBSVMHMTWNLTB-UHFFFAOYSA-N
XLogP5.12
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.37
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one?
The IUPAC name of 2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one (CID 57479279) is 2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one.
What is the SMILES notation for 2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one?
The canonical SMILES for 2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one is Cc1cc(=O)c(-c2ccc(CCc3cccc(C(F)(F)F)c3)nc2)c(C)o1.
What is the InChIKey of 2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one?
The InChIKey is ARBSVMHMTWNLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3NO2/c1-13-10-19(26)20(14(2)27-13)16-7-9-18(25-12-16)8-6-15-4-3-5-17(11-15)21(22,23)24/h3-5,7,9-12H,6,8H2,1-2H3.
What are the key properties of 2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one?
2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one has a molecular weight of 373.37 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[6-[2-[3-(trifluoromethyl)phenyl]ethyl]-3-pyridinyl]pyran-4-one is sourced from PubChem (CID 57479279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).