ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate

C25H26F2N4O5 — CID 58230888

About ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate

ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate (PubChem CID 58230888) has the molecular formula C25H26F2N4O5 and a molecular weight of 500.50 g/mol. Its IUPAC name is ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate
• PubChem CID: 58230888
• Molecular Formula: C25H26F2N4O5
• Molecular Weight: 500.50 g/mol
• Exact Mass: 500.19
• IUPAC Name: ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1(C)CCC(Oc2ccc(NC(=O)c3nnc(Cc4ccc(F)c(F)c4)o3)cn2)CC1
• InChI: InChI=1S/C25H26F2N4O5/c1-3-34-24(33)25(2)10-8-17(9-11-25)35-20-7-5-16(14-28-20)29-22(32)23-31-30-21(36-23)13-15-4-6-18(26)19(27)12-15/h4-7,12,14,17H,3,8-11,13H2,1-2H3,(H,29,32)
• InChIKey: QSTWNJCVRVYNNY-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 116.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.50
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate (CID 58230888) is ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(Oc2ccc(NC(=O)c3nnc(Cc4ccc(F)c(F)c4)o3)cn2)CC1.

What is the InChIKey of ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate?

The InChIKey is QSTWNJCVRVYNNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N4O5/c1-3-34-24(33)25(2)10-8-17(9-11-25)35-20-7-5-16(14-28-20)29-22(32)23-31-30-21(36-23)13-15-4-6-18(26)19(27)12-15/h4-7,12,14,17H,3,8-11,13H2,1-2H3,(H,29,32).

What are the key properties of ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate?

ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate has a molecular weight of 500.50 g/mol, XLogP of 4.48, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[5-[[5-[(3,4-difluorophenyl)methyl]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58230888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).