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

C26H27F3O4S — CID 70133124

IUPAC6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(C(Cc2ccc(C(F)(F)F)cc2)CC2CC2)OC1=O)c1ccc(C)s1
InChIInChI=1S/C26H27F3O4S/c1-3-19(20-11-4-14(2)34-20)21-22(30)23(31)24(33-25(21)32)17(12-15-5-6-15)13-16-7-9-18(10-8-16)26(27,28)29/h4,7-11,15,17,19,24,30H,3,5-6,12-13H2,1-2H3
InChIKeyHNHNEOUODGEOCF-UHFFFAOYSA-N
MW492.56 g/mol
LogP6.53
Rot. Bonds8

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

6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione (PubChem CID 70133124) has the molecular formula C26H27F3O4S and a molecular weight of 492.56 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-2,5-dione.

Molecular Properties

Compound Name6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
PubChem CID70133124
Molecular FormulaC26H27F3O4S
Molecular Weight492.56 g/mol
Exact Mass492.16
IUPAC Name6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione
SMILESCCC(C1=C(O)C(=O)C(C(Cc2ccc(C(F)(F)F)cc2)CC2CC2)OC1=O)c1ccc(C)s1
InChIInChI=1S/C26H27F3O4S/c1-3-19(20-11-4-14(2)34-20)21-22(30)23(31)24(33-25(21)32)17(12-15-5-6-15)13-16-7-9-18(10-8-16)26(27,28)29/h4,7-11,15,17,19,24,30H,3,5-6,12-13H2,1-2H3
InChIKeyHNHNEOUODGEOCF-UHFFFAOYSA-N
XLogP6.53
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-2,5-dione?
The IUPAC name of 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione (CID 70133124) is 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione.
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-2,5-dione?
The canonical SMILES for 6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione is CCC(C1=C(O)C(=O)C(C(Cc2ccc(C(F)(F)F)cc2)CC2CC2)OC1=O)c1ccc(C)s1.
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-2,5-dione?
The InChIKey is HNHNEOUODGEOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3O4S/c1-3-19(20-11-4-14(2)34-20)21-22(30)23(31)24(33-25(21)32)17(12-15-5-6-15)13-16-7-9-18(10-8-16)26(27,28)29/h4,7-11,15,17,19,24,30H,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-2,5-dione?
6-[1-cyclopropyl-3-[4-(trifluoromethyl)phenyl]propan-2-yl]-4-hydroxy-3-[1-(5-methylthiophen-2-yl)propyl]pyran-2,5-dione has a molecular weight of 492.56 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 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-2,5-dione is sourced from PubChem (CID 70133124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).