ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate

C23H26F5N5O4 — CID 67293673

About ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate

ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate (PubChem CID 67293673) has the molecular formula C23H26F5N5O4 and a molecular weight of 531.48 g/mol. Its IUPAC name is ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
• PubChem CID: 67293673
• Molecular Formula: C23H26F5N5O4
• Molecular Weight: 531.48 g/mol
• Exact Mass: 531.19
• IUPAC Name: ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCC(F)(F)CC4)nc3C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C23H26F5N5O4/c1-2-36-20(35)14-5-9-32(10-6-14)16-4-3-15(13-29-16)30-19(34)17-18(23(26,27)28)31-21(37-17)33-11-7-22(24,25)8-12-33/h3-4,13-14H,2,5-12H2,1H3,(H,30,34)
• InChIKey: HCLYDNLYAXHEEY-UHFFFAOYSA-N
• XLogP: 4.36
• TPSA: 100.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.48
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate (CID 67293673) is ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(NC(=O)c3oc(N4CCC(F)(F)CC4)nc3C(F)(F)F)cn2)CC1.

What is the InChIKey of ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?

The InChIKey is HCLYDNLYAXHEEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F5N5O4/c1-2-36-20(35)14-5-9-32(10-6-14)16-4-3-15(13-29-16)30-19(34)17-18(23(26,27)28)31-21(37-17)33-11-7-22(24,25)8-12-33/h3-4,13-14H,2,5-12H2,1H3,(H,30,34).

What are the key properties of ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate?

ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate has a molecular weight of 531.48 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[2-(4,4-difluoropiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperidine-4-carboxylate is sourced from PubChem (CID 67293673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).