6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C16H19F3N2O4S — CID 119175703

IUPAC6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1csc(C(O)(CC(=O)N2CCC3(CC2)CC3C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C16H19F3N2O4S/c1-9-8-26-13(20-9)15(25,16(17,18)19)7-11(22)21-4-2-14(3-5-21)6-10(14)12(23)24/h8,10,25H,2-7H2,1H3,(H,23,24)
InChIKeyYVJXGMDONWUNJS-UHFFFAOYSA-N
MW392.40 g/mol
LogP2.30
Rot. Bonds4

About 6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175703) has the molecular formula C16H19F3N2O4S and a molecular weight of 392.40 g/mol. Its IUPAC name is 6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175703
Molecular FormulaC16H19F3N2O4S
Molecular Weight392.40 g/mol
Exact Mass392.10
IUPAC Name6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1csc(C(O)(CC(=O)N2CCC3(CC2)CC3C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C16H19F3N2O4S/c1-9-8-26-13(20-9)15(25,16(17,18)19)7-11(22)21-4-2-14(3-5-21)6-10(14)12(23)24/h8,10,25H,2-7H2,1H3,(H,23,24)
InChIKeyYVJXGMDONWUNJS-UHFFFAOYSA-N
XLogP2.30
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.40
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175703) is 6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1csc(C(O)(CC(=O)N2CCC3(CC2)CC3C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is YVJXGMDONWUNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N2O4S/c1-9-8-26-13(20-9)15(25,16(17,18)19)7-11(22)21-4-2-14(3-5-21)6-10(14)12(23)24/h8,10,25H,2-7H2,1H3,(H,23,24).
What are the key properties of 6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 392.40 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4,4,4-trifluoro-3-hydroxy-3-(4-methyl-1,3-thiazol-2-yl)butanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).