6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one

C26H27F3O3S — CID 57260875

IUPAC6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
SMILESCCC(c1ccc(C)s1)c1c(O)cc(C(Cc2ccc(C(F)(F)F)cc2)CC2CC2)oc1=O
InChIInChI=1S/C26H27F3O3S/c1-3-20(23-11-4-15(2)33-23)24-21(30)14-22(32-25(24)31)18(12-16-5-6-16)13-17-7-9-19(10-8-17)26(27,28)29/h4,7-11,14,16,18,20,30H,3,5-6,12-13H2,1-2H3
InChIKeySGJSDARXXBRAFC-UHFFFAOYSA-N
MW476.56 g/mol
LogP7.40
Rot. Bonds8

About 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one

6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one (PubChem CID 57260875) has the molecular formula C26H27F3O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one.

Molecular Properties

Compound Name6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
PubChem CID57260875
Molecular FormulaC26H27F3O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one
SMILESCCC(c1ccc(C)s1)c1c(O)cc(C(Cc2ccc(C(F)(F)F)cc2)CC2CC2)oc1=O
InChIInChI=1S/C26H27F3O3S/c1-3-20(23-11-4-15(2)33-23)24-21(30)14-22(32-25(24)31)18(12-16-5-6-16)13-17-7-9-19(10-8-17)26(27,28)29/h4,7-11,14,16,18,20,30H,3,5-6,12-13H2,1-2H3
InChIKeySGJSDARXXBRAFC-UHFFFAOYSA-N
XLogP7.40
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.56
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one?
The IUPAC name of 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one (CID 57260875) is 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one.
What is the SMILES notation for 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one?
The canonical SMILES for 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one is CCC(c1ccc(C)s1)c1c(O)cc(C(Cc2ccc(C(F)(F)F)cc2)CC2CC2)oc1=O.
What is the InChIKey of 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one?
The InChIKey is SGJSDARXXBRAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O3S/c1-3-20(23-11-4-15(2)33-23)24-21(30)14-22(32-25(24)31)18(12-16-5-6-16)13-17-7-9-19(10-8-17)26(27,28)29/h4,7-11,14,16,18,20,30H,3,5-6,12-13H2,1-2H3.
What are the key properties of 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one?
6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one has a molecular weight of 476.56 g/mol, XLogP of 7.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2-one is sourced from PubChem (CID 57260875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).