1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid

C17H16F4N4O5 — CID 147003100

IUPAC1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
SMILESC[C@H](Oc1cc(-n2nc(C(=O)O)n(C3CCC3)c2=O)c(F)cc1C(N)=O)C(F)(F)F
InChIInChI=1S/C17H16F4N4O5/c1-7(17(19,20)21)30-12-6-11(10(18)5-9(12)13(22)26)25-16(29)24(8-3-2-4-8)14(23-25)15(27)28/h5-8H,2-4H2,1H3,(H2,22,26)(H,27,28)/t7-/m0/s1
InChIKeyASKMEVHPXARORX-ZETCQYMHSA-N
MW432.33 g/mol
LogP2.02
Rot. Bonds6

About 1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid

1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid (PubChem CID 147003100) has the molecular formula C17H16F4N4O5 and a molecular weight of 432.33 g/mol. Its IUPAC name is 1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
PubChem CID147003100
Molecular FormulaC17H16F4N4O5
Molecular Weight432.33 g/mol
Exact Mass432.11
IUPAC Name1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid
SMILESC[C@H](Oc1cc(-n2nc(C(=O)O)n(C3CCC3)c2=O)c(F)cc1C(N)=O)C(F)(F)F
InChIInChI=1S/C17H16F4N4O5/c1-7(17(19,20)21)30-12-6-11(10(18)5-9(12)13(22)26)25-16(29)24(8-3-2-4-8)14(23-25)15(27)28/h5-8H,2-4H2,1H3,(H2,22,26)(H,27,28)/t7-/m0/s1
InChIKeyASKMEVHPXARORX-ZETCQYMHSA-N
XLogP2.02
TPSA129.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
The IUPAC name of 1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid (CID 147003100) is 1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid.
What is the SMILES notation for 1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
The canonical SMILES for 1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid is C[C@H](Oc1cc(-n2nc(C(=O)O)n(C3CCC3)c2=O)c(F)cc1C(N)=O)C(F)(F)F.
What is the InChIKey of 1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
The InChIKey is ASKMEVHPXARORX-ZETCQYMHSA-N. The full InChI is InChI=1S/C17H16F4N4O5/c1-7(17(19,20)21)30-12-6-11(10(18)5-9(12)13(22)26)25-16(29)24(8-3-2-4-8)14(23-25)15(27)28/h5-8H,2-4H2,1H3,(H2,22,26)(H,27,28)/t7-/m0/s1.
What are the key properties of 1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid?
1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid has a molecular weight of 432.33 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-carbamoyl-2-fluoro-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxyphenyl]-4-cyclobutyl-5-oxo-1,2,4-triazole-3-carboxylic acid is sourced from PubChem (CID 147003100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).