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

C25H25F3O3S — CID 57105863

IUPAC3-[cyclopropyl-(5-methylthiophen-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(c2ccc(C)s2)C2CC2)c(=O)o1
InChIInChI=1S/C25H25F3O3S/c1-3-16(12-15-5-9-18(10-6-15)25(26,27)28)20-13-19(29)23(24(30)31-20)22(17-7-8-17)21-11-4-14(2)32-21/h4-6,9-11,13,16-17,22,29H,3,7-8,12H2,1-2H3
InChIKeyQLWSGDCNTMILBR-UHFFFAOYSA-N
MW462.53 g/mol
LogP7.01
Rot. Bonds7

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

3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one (PubChem CID 57105863) has the molecular formula C25H25F3O3S and a molecular weight of 462.53 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-one.

Molecular Properties

Compound Name3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one
PubChem CID57105863
Molecular FormulaC25H25F3O3S
Molecular Weight462.53 g/mol
Exact Mass462.15
IUPAC Name3-[cyclopropyl-(5-methylthiophen-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(c2ccc(C)s2)C2CC2)c(=O)o1
InChIInChI=1S/C25H25F3O3S/c1-3-16(12-15-5-9-18(10-6-15)25(26,27)28)20-13-19(29)23(24(30)31-20)22(17-7-8-17)21-11-4-14(2)32-21/h4-6,9-11,13,16-17,22,29H,3,7-8,12H2,1-2H3
InChIKeyQLWSGDCNTMILBR-UHFFFAOYSA-N
XLogP7.01
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-one?
The IUPAC name of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one (CID 57105863) is 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one.
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-one?
The canonical SMILES for 3-[cyclopropyl-(5-methylthiophen-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(c2ccc(C)s2)C2CC2)c(=O)o1.
What is the InChIKey of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one?
The InChIKey is QLWSGDCNTMILBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3O3S/c1-3-16(12-15-5-9-18(10-6-15)25(26,27)28)20-13-19(29)23(24(30)31-20)22(17-7-8-17)21-11-4-14(2)32-21/h4-6,9-11,13,16-17,22,29H,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-one?
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-4-hydroxy-6-[1-[4-(trifluoromethyl)phenyl]butan-2-yl]pyran-2-one has a molecular weight of 462.53 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 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-one is sourced from PubChem (CID 57105863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).