trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

C24H30F2N6O4 — CID 151815688

About trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate

trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (PubChem CID 151815688) has the molecular formula C24H30F2N6O4 and a molecular weight of 504.54 g/mol. Its IUPAC name is trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• PubChem CID: 151815688
• Molecular Formula: C24H30F2N6O4
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.23
• IUPAC Name: trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate
• SMILES: COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3Cc3noc(CCC(C)(F)F)n3)nc2C)C1
• InChI: InChI=1S/C24H30F2N6O4/c1-14-19(35-16-7-5-6-15(12-16)23(33)34-4)9-8-17(27-14)22-18(32(3)31-29-22)13-20-28-21(36-30-20)10-11-24(2,25)26/h8-9,15-16H,5-7,10-13H2,1-4H3/t15-,16-/m0/s1
• InChIKey: SBNSZVUBEGGJQF-HOTGVXAUSA-N
• XLogP: 3.86
• TPSA: 118.05 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The IUPAC name of trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate (CID 151815688) is trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate.

What is the SMILES notation for trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The canonical SMILES for trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is COC(=O)[C@H]1CCC[C@H](Oc2ccc(-c3nnn(C)c3Cc3noc(CCC(C)(F)F)n3)nc2C)C1.

What is the InChIKey of trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

The InChIKey is SBNSZVUBEGGJQF-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H30F2N6O4/c1-14-19(35-16-7-5-6-15(12-16)23(33)34-4)9-8-17(27-14)22-18(32(3)31-29-22)13-20-28-21(36-30-20)10-11-24(2,25)26/h8-9,15-16H,5-7,10-13H2,1-4H3/t15-,16-/m0/s1.

What are the key properties of trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate?

trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate has a molecular weight of 504.54 g/mol, XLogP of 3.86, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for trans-methyl (1S,3S)-3-[[6-[5-[[5-(3,3-difluorobutyl)-1,2,4-oxadiazol-3-yl]methyl]-1-methyltriazol-4-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylate is sourced from PubChem (CID 151815688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).