3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione

C25H25F3O4S — CID 70130050

IUPAC3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione
SMILESCCC(Cc1ccc(C(F)(F)F)cc1)C1OC(=O)C(C(c2ccc(C)s2)C2CC2)=C(O)C1=O
InChIInChI=1S/C25H25F3O4S/c1-3-15(12-14-5-9-17(10-6-14)25(26,27)28)23-22(30)21(29)20(24(31)32-23)19(16-7-8-16)18-11-4-13(2)33-18/h4-6,9-11,15-16,19,23,29H,3,7-8,12H2,1-2H3
InChIKeyRAKYLGBWUYMYMM-UHFFFAOYSA-N
MW478.53 g/mol
LogP6.14
Rot. Bonds7

About 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione

3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione (PubChem CID 70130050) has the molecular formula C25H25F3O4S and a molecular weight of 478.53 g/mol. Its IUPAC name is 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione.

Molecular Properties

Compound Name3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione
PubChem CID70130050
Molecular FormulaC25H25F3O4S
Molecular Weight478.53 g/mol
Exact Mass478.14
IUPAC Name3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione
SMILESCCC(Cc1ccc(C(F)(F)F)cc1)C1OC(=O)C(C(c2ccc(C)s2)C2CC2)=C(O)C1=O
InChIInChI=1S/C25H25F3O4S/c1-3-15(12-14-5-9-17(10-6-14)25(26,27)28)23-22(30)21(29)20(24(31)32-23)19(16-7-8-16)18-11-4-13(2)33-18/h4-6,9-11,15-16,19,23,29H,3,7-8,12H2,1-2H3
InChIKeyRAKYLGBWUYMYMM-UHFFFAOYSA-N
XLogP6.14
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.53
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione?
The IUPAC name of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione (CID 70130050) is 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione.
What is the SMILES notation for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione?
The canonical SMILES for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione is CCC(Cc1ccc(C(F)(F)F)cc1)C1OC(=O)C(C(c2ccc(C)s2)C2CC2)=C(O)C1=O.
What is the InChIKey of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione?
The InChIKey is RAKYLGBWUYMYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O4S/c1-3-15(12-14-5-9-17(10-6-14)25(26,27)28)23-22(30)21(29)20(24(31)32-23)19(16-7-8-16)18-11-4-13(2)33-18/h4-6,9-11,15-16,19,23,29H,3,7-8,12H2,1-2H3.
What are the key properties of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione?
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione has a molecular weight of 478.53 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2,5-dione is sourced from PubChem (CID 70130050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).