6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one

C21H21F6NO3 — CID 58255318

IUPAC6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one
SMILESCC(O)CC(CC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H21F6NO3/c1-13(29)8-15(19-7-6-18(11-28-19)31-12-20(22,23)24)10-17(30)9-14-2-4-16(5-3-14)21(25,26)27/h2-7,11,13,15,29H,8-10,12H2,1H3
InChIKeyODQPDKSSDYADRD-UHFFFAOYSA-N
MW449.39 g/mol
LogP5.10
Rot. Bonds9

About 6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one

6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one (PubChem CID 58255318) has the molecular formula C21H21F6NO3 and a molecular weight of 449.39 g/mol. Its IUPAC name is 6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one.

Molecular Properties

Compound Name6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one
PubChem CID58255318
Molecular FormulaC21H21F6NO3
Molecular Weight449.39 g/mol
Exact Mass449.14
IUPAC Name6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one
SMILESCC(O)CC(CC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc(OCC(F)(F)F)cn1
InChIInChI=1S/C21H21F6NO3/c1-13(29)8-15(19-7-6-18(11-28-19)31-12-20(22,23)24)10-17(30)9-14-2-4-16(5-3-14)21(25,26)27/h2-7,11,13,15,29H,8-10,12H2,1H3
InChIKeyODQPDKSSDYADRD-UHFFFAOYSA-N
XLogP5.10
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.39
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one?
The IUPAC name of 6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one (CID 58255318) is 6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one.
What is the SMILES notation for 6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one?
The canonical SMILES for 6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one is CC(O)CC(CC(=O)Cc1ccc(C(F)(F)F)cc1)c1ccc(OCC(F)(F)F)cn1.
What is the InChIKey of 6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one?
The InChIKey is ODQPDKSSDYADRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6NO3/c1-13(29)8-15(19-7-6-18(11-28-19)31-12-20(22,23)24)10-17(30)9-14-2-4-16(5-3-14)21(25,26)27/h2-7,11,13,15,29H,8-10,12H2,1H3.
What are the key properties of 6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one?
6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one has a molecular weight of 449.39 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4-[5-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-[4-(trifluoromethyl)phenyl]heptan-2-one is sourced from PubChem (CID 58255318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).