trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

C26H32N4O4 — CID 155678535

About trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (PubChem CID 155678535) has the molecular formula C26H32N4O4 and a molecular weight of 464.57 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• PubChem CID: 155678535
• Molecular Formula: C26H32N4O4
• Molecular Weight: 464.57 g/mol
• Exact Mass: 464.24
• IUPAC Name: trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
• SMILES: Cc1nc(-c2nnn(C)c2COc2cccc(C(C)C)c2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1
• InChI: InChI=1S/C26H32N4O4/c1-16(2)18-7-5-9-20(13-18)33-15-23-25(28-29-30(23)4)22-11-12-24(17(3)27-22)34-21-10-6-8-19(14-21)26(31)32/h5,7,9,11-13,16,19,21H,6,8,10,14-15H2,1-4H3,(H,31,32)/t19-,21-/m0/s1
• InChIKey: AUGJVIGZJRYZQO-FPOVZHCZSA-N
• XLogP: 4.91
• TPSA: 99.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.57
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid (CID 155678535) is trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is Cc1nc(-c2nnn(C)c2COc2cccc(C(C)C)c2)ccc1O[C@H]1CCC[C@H](C(=O)O)C1.

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

The InChIKey is AUGJVIGZJRYZQO-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H32N4O4/c1-16(2)18-7-5-9-20(13-18)33-15-23-25(28-29-30(23)4)22-11-12-24(17(3)27-22)34-21-10-6-8-19(14-21)26(31)32/h5,7,9,11-13,16,19,21H,6,8,10,14-15H2,1-4H3,(H,31,32)/t19-,21-/m0/s1.

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

trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid has a molecular weight of 464.57 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for trans-(1S,3S)-3-[[2-methyl-6-[1-methyl-5-[(3-propan-2-ylphenoxy)methyl]triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155678535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).