trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C23H28N6O4 — CID 159758996

About trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 159758996) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 159758996
• Molecular Formula: C23H28N6O4
• Molecular Weight: 452.52 g/mol
• Exact Mass: 452.22
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: CCc1nccc(OCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1
• InChI: InChI=1S/C23H28N6O4/c1-4-20-24-11-10-21(26-20)32-13-18-22(27-28-29(18)3)17-8-9-19(14(2)25-17)33-16-7-5-6-15(12-16)23(30)31/h8-11,15-16H,4-7,12-13H2,1-3H3,(H,30,31)/t15-,16-/m0/s1
• InChIKey: NEQCERHBQHUNIC-HOTGVXAUSA-N
• XLogP: 3.14
• TPSA: 125.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.52
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The IUPAC name of trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 159758996) is trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

What is the SMILES notation for trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The canonical SMILES for trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is CCc1nccc(OCc2c(-c3ccc(O[C@H]4CCC[C@H](C(=O)O)C4)c(C)n3)nnn2C)n1.

What is the InChIKey of trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

The InChIKey is NEQCERHBQHUNIC-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-4-20-24-11-10-21(26-20)32-13-18-22(27-28-29(18)3)17-8-9-19(14(2)25-17)33-16-7-5-6-15(12-16)23(30)31/h8-11,15-16H,4-7,12-13H2,1-3H3,(H,30,31)/t15-,16-/m0/s1.

What are the key properties of trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid?

trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 452.52 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[6-[5-[(2-ethylpyrimidin-4-yl)oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 159758996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).