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

C27H27FN6O4 — CID 172813439

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

trans-(1S,3S)-3-[[6-[5-[[6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 172813439) has the molecular formula C27H27FN6O4 and a molecular weight of 518.55 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[6-[5-[[6-(4-fluorophenyl)pyrimidin-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-[[6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 172813439
• Molecular Formula: C27H27FN6O4
• Molecular Weight: 518.55 g/mol
• Exact Mass: 518.21
• IUPAC Name: trans-(1S,3S)-3-[[6-[5-[[6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2COc2cc(-c3ccc(F)cc3)ncn2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C27H27FN6O4/c1-16-24(38-20-5-3-4-18(12-20)27(35)36)11-10-21(31-16)26-23(34(2)33-32-26)14-37-25-13-22(29-15-30-25)17-6-8-19(28)9-7-17/h6-11,13,15,18,20H,3-5,12,14H2,1-2H3,(H,35,36)/t18-,20-/m0/s1
• InChIKey: SMNNHXPUMRGDTG-ICSRJNTNSA-N
• XLogP: 4.38
• TPSA: 125.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.55
LogP ≤ 5	4.38
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-[[6-(4-fluorophenyl)pyrimidin-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-[[6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 172813439) is trans-(1S,3S)-3-[[6-[5-[[6-(4-fluorophenyl)pyrimidin-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-[[6-(4-fluorophenyl)pyrimidin-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-[[6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COc2cc(-c3ccc(F)cc3)ncn2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

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

The InChIKey is SMNNHXPUMRGDTG-ICSRJNTNSA-N. The full InChI is InChI=1S/C27H27FN6O4/c1-16-24(38-20-5-3-4-18(12-20)27(35)36)11-10-21(31-16)26-23(34(2)33-32-26)14-37-25-13-22(29-15-30-25)17-6-8-19(28)9-7-17/h6-11,13,15,18,20H,3-5,12,14H2,1-2H3,(H,35,36)/t18-,20-/m0/s1.

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

trans-(1S,3S)-3-[[6-[5-[[6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 518.55 g/mol, XLogP of 4.38, 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-[[6-(4-fluorophenyl)pyrimidin-4-yl]oxymethyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172813439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).