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

C23H29F3N6O4 — CID 67293664

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

ethyl 4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 67293664) has the molecular formula C23H29F3N6O4 and a molecular weight of 510.52 g/mol. Its IUPAC name is ethyl 4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
• PubChem CID: 67293664
• Molecular Formula: C23H29F3N6O4
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.22
• IUPAC Name: ethyl 4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cn2)CC1
• InChI: InChI=1S/C23H29F3N6O4/c1-3-35-22(34)31-11-9-30(10-12-31)17-7-6-16(13-27-17)28-20(33)18-19(23(24,25)26)29-21(36-18)32-8-4-5-15(2)14-32/h6-7,13,15H,3-5,8-12,14H2,1-2H3,(H,28,33)
• InChIKey: HUABKMWZHPKZAR-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 104.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate (CID 67293664) is ethyl 4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(NC(=O)c3oc(N4CCCC(C)C4)nc3C(F)(F)F)cn2)CC1.

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

The InChIKey is HUABKMWZHPKZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N6O4/c1-3-35-22(34)31-11-9-30(10-12-31)17-7-6-16(13-27-17)28-20(33)18-19(23(24,25)26)29-21(36-18)32-8-4-5-15(2)14-32/h6-7,13,15H,3-5,8-12,14H2,1-2H3,(H,28,33).

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

ethyl 4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 510.52 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[[2-(3-methylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carbonyl]amino]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 67293664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).