3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one

C27H27F3O3S — CID 54728709

IUPAC3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one
SMILESCc1ccc(C(c2c(O)cc(C(Cc3ccc(C(F)(F)F)cc3)CC3CC3)oc2=O)C2CC2)s1
InChIInChI=1S/C27H27F3O3S/c1-15-2-11-23(34-15)24(18-7-8-18)25-21(31)14-22(33-26(25)32)19(12-16-3-4-16)13-17-5-9-20(10-6-17)27(28,29)30/h2,5-6,9-11,14,16,18-19,24,31H,3-4,7-8,12-13H2,1H3
InChIKeyXKZARAHHVCEXJP-UHFFFAOYSA-N
MW488.57 g/mol
LogP7.40
Rot. Bonds8

About 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one

3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one (PubChem CID 54728709) has the molecular formula C27H27F3O3S and a molecular weight of 488.57 g/mol. Its IUPAC name is 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one.

Molecular Properties

Compound Name3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one
PubChem CID54728709
Molecular FormulaC27H27F3O3S
Molecular Weight488.57 g/mol
Exact Mass488.16
IUPAC Name3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one
SMILESCc1ccc(C(c2c(O)cc(C(Cc3ccc(C(F)(F)F)cc3)CC3CC3)oc2=O)C2CC2)s1
InChIInChI=1S/C27H27F3O3S/c1-15-2-11-23(34-15)24(18-7-8-18)25-21(31)14-22(33-26(25)32)19(12-16-3-4-16)13-17-5-9-20(10-6-17)27(28,29)30/h2,5-6,9-11,14,16,18-19,24,31H,3-4,7-8,12-13H2,1H3
InChIKeyXKZARAHHVCEXJP-UHFFFAOYSA-N
XLogP7.40
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.57
LogP ≤ 57.40
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]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one?
The IUPAC name of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one (CID 54728709) is 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one.
What is the SMILES notation for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one?
The canonical SMILES for 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one is Cc1ccc(C(c2c(O)cc(C(Cc3ccc(C(F)(F)F)cc3)CC3CC3)oc2=O)C2CC2)s1.
What is the InChIKey of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one?
The InChIKey is XKZARAHHVCEXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3O3S/c1-15-2-11-23(34-15)24(18-7-8-18)25-21(31)14-22(33-26(25)32)19(12-16-3-4-16)13-17-5-9-20(10-6-17)27(28,29)30/h2,5-6,9-11,14,16,18-19,24,31H,3-4,7-8,12-13H2,1H3.
What are the key properties of 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one?
3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one has a molecular weight of 488.57 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 3-[cyclopropyl-(5-methylthiophen-2-yl)methyl]-6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxypyran-2-one is sourced from PubChem (CID 54728709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).