ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate

C26H29F3N4O2S — CID 138612862

About ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate

ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate (PubChem CID 138612862) has the molecular formula C26H29F3N4O2S and a molecular weight of 518.61 g/mol. Its IUPAC name is ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate
• PubChem CID: 138612862
• Molecular Formula: C26H29F3N4O2S
• Molecular Weight: 518.61 g/mol
• Exact Mass: 518.20
• IUPAC Name: ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate
• SMILES: CCOC(=O)C1CCCC(c2ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CCC1
• InChI: InChI=1S/C26H29F3N4O2S/c1-3-35-25(34)18-8-4-6-17(7-5-9-18)24-31-15-21(36-24)20-12-16(2)13-23(32-20)33-22-14-19(10-11-30-22)26(27,28)29/h10-15,17-18H,3-9H2,1-2H3,(H,30,32,33)
• InChIKey: FKYHNCNRFRNDJR-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.61
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate?

The IUPAC name of ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate (CID 138612862) is ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate.

What is the SMILES notation for ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate?

The canonical SMILES for ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate is CCOC(=O)C1CCCC(c2ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CCC1.

What is the InChIKey of ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate?

The InChIKey is FKYHNCNRFRNDJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2S/c1-3-35-25(34)18-8-4-6-17(7-5-9-18)24-31-15-21(36-24)20-12-16(2)13-23(32-20)33-22-14-19(10-11-30-22)26(27,28)29/h10-15,17-18H,3-9H2,1-2H3,(H,30,32,33).

What are the key properties of ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate?

ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate has a molecular weight of 518.61 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate is sourced from PubChem (CID 138612862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).