ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate

C39H47F6N5O8 — CID 163376761

IUPACethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate
SMILESC=CCCN(CC(=O)OCC)c1nc(-c2nnc(C(CCC=C)(OCc3ccccc3)C(F)(F)F)o2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C39H47F6N5O8/c1-10-13-20-37(39(43,44)45,55-24-25-18-16-15-17-19-25)32-48-47-31(56-32)29-27(50(33(52)57-35(4,5)6)34(53)58-36(7,8)9)22-26(38(40,41)42)30(46-29)49(21-14-11-2)23-28(51)54-12-3/h10-11,15-19,22H,1-2,12-14,20-21,23-24H2,3-9H3
InChIKeyXYUOEUBXBCIYGS-UHFFFAOYSA-N
MW827.82 g/mol
LogP9.71
Rot. Bonds16

About ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate

ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate (PubChem CID 163376761) has the molecular formula C39H47F6N5O8 and a molecular weight of 827.82 g/mol. Its IUPAC name is ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate
PubChem CID163376761
Molecular FormulaC39H47F6N5O8
Molecular Weight827.82 g/mol
Exact Mass827.33
IUPAC Nameethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate
SMILESC=CCCN(CC(=O)OCC)c1nc(-c2nnc(C(CCC=C)(OCc3ccccc3)C(F)(F)F)o2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C39H47F6N5O8/c1-10-13-20-37(39(43,44)45,55-24-25-18-16-15-17-19-25)32-48-47-31(56-32)29-27(50(33(52)57-35(4,5)6)34(53)58-36(7,8)9)22-26(38(40,41)42)30(46-29)49(21-14-11-2)23-28(51)54-12-3/h10-11,15-19,22H,1-2,12-14,20-21,23-24H2,3-9H3
InChIKeyXYUOEUBXBCIYGS-UHFFFAOYSA-N
XLogP9.71
TPSA146.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500827.82
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate?
The IUPAC name of ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate (CID 163376761) is ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate.
What is the SMILES notation for ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate?
The canonical SMILES for ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate is C=CCCN(CC(=O)OCC)c1nc(-c2nnc(C(CCC=C)(OCc3ccccc3)C(F)(F)F)o2)c(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate?
The InChIKey is XYUOEUBXBCIYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47F6N5O8/c1-10-13-20-37(39(43,44)45,55-24-25-18-16-15-17-19-25)32-48-47-31(56-32)29-27(50(33(52)57-35(4,5)6)34(53)58-36(7,8)9)22-26(38(40,41)42)30(46-29)49(21-14-11-2)23-28(51)54-12-3/h10-11,15-19,22H,1-2,12-14,20-21,23-24H2,3-9H3.
What are the key properties of ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate?
ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate has a molecular weight of 827.82 g/mol, XLogP of 9.71, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(trifluoromethyl)-6-[5-(1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]-but-3-enylamino]acetate is sourced from PubChem (CID 163376761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).