3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one

C24H23F3O3S — CID 54725948

IUPAC3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
SMILESCCC(Cc1ccc(C(F)(F)F)cc1)c1cc(O)c(C(c2cccs2)C2CC2)c(=O)o1
InChIInChI=1S/C24H23F3O3S/c1-2-15(12-14-5-9-17(10-6-14)24(25,26)27)19-13-18(28)22(23(29)30-19)21(16-7-8-16)20-4-3-11-31-20/h3-6,9-11,13,15-16,21,28H,2,7-8,12H2,1H3
InChIKeyJKHSQRNDIAHFSQ-UHFFFAOYSA-N
MW448.51 g/mol
LogP6.70
Rot. Bonds7

About 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one

3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one (PubChem CID 54725948) has the molecular formula C24H23F3O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
PubChem CID54725948
Molecular FormulaC24H23F3O3S
Molecular Weight448.51 g/mol
Exact Mass448.13
IUPAC Name3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
SMILESCCC(Cc1ccc(C(F)(F)F)cc1)c1cc(O)c(C(c2cccs2)C2CC2)c(=O)o1
InChIInChI=1S/C24H23F3O3S/c1-2-15(12-14-5-9-17(10-6-14)24(25,26)27)19-13-18(28)22(23(29)30-19)21(16-7-8-16)20-4-3-11-31-20/h3-6,9-11,13,15-16,21,28H,2,7-8,12H2,1H3
InChIKeyJKHSQRNDIAHFSQ-UHFFFAOYSA-N
XLogP6.70
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.51
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one?
The IUPAC name of 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one (CID 54725948) is 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one.
What is the SMILES notation for 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one?
The canonical SMILES for 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one is CCC(Cc1ccc(C(F)(F)F)cc1)c1cc(O)c(C(c2cccs2)C2CC2)c(=O)o1.
What is the InChIKey of 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one?
The InChIKey is JKHSQRNDIAHFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O3S/c1-2-15(12-14-5-9-17(10-6-14)24(25,26)27)19-13-18(28)22(23(29)30-19)21(16-7-8-16)20-4-3-11-31-20/h3-6,9-11,13,15-16,21,28H,2,7-8,12H2,1H3.
What are the key properties of 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one?
3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one has a molecular weight of 448.51 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopropyl(thiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one is sourced from PubChem (CID 54725948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).