ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate

C23H29F3N4O4S — CID 25052563

About ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 25052563) has the molecular formula C23H29F3N4O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 25052563
• Molecular Formula: C23H29F3N4O4S
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.19
• IUPAC Name: ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(NC(=O)N2CCC(CNc3ccccc3C(F)(F)F)CC2)nc1CCCO
• InChI: InChI=1S/C23H29F3N4O4S/c1-2-34-20(32)19-18(8-5-13-31)28-21(35-19)29-22(33)30-11-9-15(10-12-30)14-27-17-7-4-3-6-16(17)23(24,25)26/h3-4,6-7,15,27,31H,2,5,8-14H2,1H3,(H,28,29,33)
• InChIKey: YOZCDRZIFQHNBD-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 103.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate (CID 25052563) is ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)N2CCC(CNc3ccccc3C(F)(F)F)CC2)nc1CCCO.

What is the InChIKey of ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is YOZCDRZIFQHNBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O4S/c1-2-34-20(32)19-18(8-5-13-31)28-21(35-19)29-22(33)30-11-9-15(10-12-30)14-27-17-7-4-3-6-16(17)23(24,25)26/h3-4,6-7,15,27,31H,2,5,8-14H2,1H3,(H,28,29,33).

What are the key properties of ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate?

ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 514.57 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(3-hydroxypropyl)-2-[[4-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carbonyl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 25052563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).