methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate

C23H23F3N6O4 — CID 91264909

About methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate

methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate (PubChem CID 91264909) has the molecular formula C23H23F3N6O4 and a molecular weight of 504.47 g/mol. Its IUPAC name is methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
• PubChem CID: 91264909
• Molecular Formula: C23H23F3N6O4
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.17
• IUPAC Name: methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate
• SMILES: COC(=O)CC1CCN(c2ccc(NC(=O)c3nnc(Nc4ccc(C(F)(F)F)cc4)o3)cn2)CC1
• InChI: InChI=1S/C23H23F3N6O4/c1-35-19(33)12-14-8-10-32(11-9-14)18-7-6-17(13-27-18)28-20(34)21-30-31-22(36-21)29-16-4-2-15(3-5-16)23(24,25)26/h2-7,13-14H,8-12H2,1H3,(H,28,34)(H,29,31)
• InChIKey: ZFDVMGGHACOQBC-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 122.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?

The IUPAC name of methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate (CID 91264909) is methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate.

What is the SMILES notation for methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?

The canonical SMILES for methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate is COC(=O)CC1CCN(c2ccc(NC(=O)c3nnc(Nc4ccc(C(F)(F)F)cc4)o3)cn2)CC1.

What is the InChIKey of methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?

The InChIKey is ZFDVMGGHACOQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N6O4/c1-35-19(33)12-14-8-10-32(11-9-14)18-7-6-17(13-27-18)28-20(34)21-30-31-22(36-21)29-16-4-2-15(3-5-16)23(24,25)26/h2-7,13-14H,8-12H2,1H3,(H,28,34)(H,29,31).

What are the key properties of methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate?

methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate has a molecular weight of 504.47 g/mol, XLogP of 4.26, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[5-[[5-[4-(trifluoromethyl)anilino]-1,3,4-oxadiazole-2-carbonyl]amino]-2-pyridinyl]piperidin-4-yl]acetate is sourced from PubChem (CID 91264909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).