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

C26H29F3N4O2S — CID 138612862

IUPACethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate
SMILESCCOC(=O)C1CCCC(c2ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CCC1
InChIInChI=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)
InChIKeyFKYHNCNRFRNDJR-UHFFFAOYSA-N
MW518.61 g/mol
LogP7.29
Rot. Bonds6

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 Nameethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate
PubChem CID138612862
Molecular FormulaC26H29F3N4O2S
Molecular Weight518.61 g/mol
Exact Mass518.20
IUPAC Nameethyl 5-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-1,3-thiazol-2-yl]cyclooctane-1-carboxylate
SMILESCCOC(=O)C1CCCC(c2ncc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)s2)CCC1
InChIInChI=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)
InChIKeyFKYHNCNRFRNDJR-UHFFFAOYSA-N
XLogP7.29
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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).