3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid

C16H13Cl2F3N2O3 — CID 25254605

IUPAC3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid
SMILESCc1cncc(C(O)(C(CC(=O)O)c2ccc(Cl)cc2Cl)C(F)(F)F)n1
InChIInChI=1S/C16H13Cl2F3N2O3/c1-8-6-22-7-13(23-8)15(26,16(19,20)21)11(5-14(24)25)10-3-2-9(17)4-12(10)18/h2-4,6-7,11,26H,5H2,1H3,(H,24,25)
InChIKeyMGXUXMTZTNQRLL-UHFFFAOYSA-N
MW409.19 g/mol
LogP4.10
Rot. Bonds5

About 3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid

3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid (PubChem CID 25254605) has the molecular formula C16H13Cl2F3N2O3 and a molecular weight of 409.19 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid.

Molecular Properties

Compound Name3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid
PubChem CID25254605
Molecular FormulaC16H13Cl2F3N2O3
Molecular Weight409.19 g/mol
Exact Mass408.03
IUPAC Name3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid
SMILESCc1cncc(C(O)(C(CC(=O)O)c2ccc(Cl)cc2Cl)C(F)(F)F)n1
InChIInChI=1S/C16H13Cl2F3N2O3/c1-8-6-22-7-13(23-8)15(26,16(19,20)21)11(5-14(24)25)10-3-2-9(17)4-12(10)18/h2-4,6-7,11,26H,5H2,1H3,(H,24,25)
InChIKeyMGXUXMTZTNQRLL-UHFFFAOYSA-N
XLogP4.10
TPSA83.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.19
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(6-methylpyrazin-2-yl)butan-2-ol
CID 25253519
3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(5-methylpyrazin-2-yl)butan-2-ol
CID 25253517
(3R)-3-cyano-3-(2,4-dichlorophenyl)propanoic acid
CID 92982599
3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-(2-methyl-4-pyridinyl)butan-2-ol
CID 25253357
4-cyclopropyl-3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-pyridin-3-ylbutan-2-ol
CID 25253055
5-(2,4-dichlorophenyl)-5-hydroxy-3-methylpentanoic acid
CID 62942590
5-[1-(2,4-dichlorophenyl)ethyl-methylamino]-3-methyl-5-oxopentanoic acid
CID 62963870
3-(4-chloro-2-methylphenyl)-3-hydroxypropanoic acid
CID 104880183
3-(4-chloro-2-methylphenyl)pentanedioic acid
CID 66759290
(3R)-3-(2,4-dichlorophenyl)-5-methoxy-5-oxopentanoic acid
CID 102173737
2-[[4-[3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]oxy]acetic acid;3-(2,4-dichlorophenyl)-1,1,1-trifluoro-2-[2-(2-hydroxyethoxy)-4-pyridinyl]butan-2-ol
CID 160749955
3-(2,4-dichlorophenyl)-3-[(1,5-diphenyl-1,2,4-triazole-3-carbonyl)amino]propanoic acid
CID 71269072

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid?
The IUPAC name of 3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid (CID 25254605) is 3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid.
What is the SMILES notation for 3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid?
The canonical SMILES for 3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid is Cc1cncc(C(O)(C(CC(=O)O)c2ccc(Cl)cc2Cl)C(F)(F)F)n1.
What is the InChIKey of 3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid?
The InChIKey is MGXUXMTZTNQRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F3N2O3/c1-8-6-22-7-13(23-8)15(26,16(19,20)21)11(5-14(24)25)10-3-2-9(17)4-12(10)18/h2-4,6-7,11,26H,5H2,1H3,(H,24,25).
What are the key properties of 3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid?
3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid has a molecular weight of 409.19 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-5,5,5-trifluoro-4-hydroxy-4-(6-methylpyrazin-2-yl)pentanoic acid is sourced from PubChem (CID 25254605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).