(2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid

C18H15F6NO3 — CID 58136722

IUPAC(2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid
SMILESC[C@H]([C@H](C(=O)O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1)C(F)(F)F
InChIInChI=1S/C18H15F6NO3/c1-10(17(19,20)21)15(16(27)28)12-4-2-11(3-5-12)8-25-9-13(18(22,23)24)6-7-14(25)26/h2-7,9-10,15H,8H2,1H3,(H,27,28)/t10-,15+/m1/s1
InChIKeyMSQGZVBNTCZUGH-BMIGLBTASA-N
MW407.31 g/mol
LogP4.28
Rot. Bonds5

About (2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid

(2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid (PubChem CID 58136722) has the molecular formula C18H15F6NO3 and a molecular weight of 407.31 g/mol. Its IUPAC name is (2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid
PubChem CID58136722
Molecular FormulaC18H15F6NO3
Molecular Weight407.31 g/mol
Exact Mass407.10
IUPAC Name(2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid
SMILESC[C@H]([C@H](C(=O)O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1)C(F)(F)F
InChIInChI=1S/C18H15F6NO3/c1-10(17(19,20)21)15(16(27)28)12-4-2-11(3-5-12)8-25-9-13(18(22,23)24)6-7-14(25)26/h2-7,9-10,15H,8H2,1H3,(H,27,28)/t10-,15+/m1/s1
InChIKeyMSQGZVBNTCZUGH-BMIGLBTASA-N
XLogP4.28
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.31
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid?
The IUPAC name of (2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid (CID 58136722) is (2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid.
What is the SMILES notation for (2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid?
The canonical SMILES for (2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid is C[C@H]([C@H](C(=O)O)c1ccc(Cn2cc(C(F)(F)F)ccc2=O)cc1)C(F)(F)F.
What is the InChIKey of (2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid?
The InChIKey is MSQGZVBNTCZUGH-BMIGLBTASA-N. The full InChI is InChI=1S/C18H15F6NO3/c1-10(17(19,20)21)15(16(27)28)12-4-2-11(3-5-12)8-25-9-13(18(22,23)24)6-7-14(25)26/h2-7,9-10,15H,8H2,1H3,(H,27,28)/t10-,15+/m1/s1.
What are the key properties of (2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid?
(2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid has a molecular weight of 407.31 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4,4,4-trifluoro-3-methyl-2-[4-[[2-oxo-5-(trifluoromethyl)-1-pyridinyl]methyl]phenyl]butanoic acid is sourced from PubChem (CID 58136722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).