tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane

C32H42F6N6O6 — CID 169137366

IUPACtert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane
SMILESC=CCCC(=O)NNC(=O)c1nc(-c2nnc(C(CCC=C)(OCC(=C)CC)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F.CC
InChIInChI=1S/C30H36F6N6O6.C2H6/c1-8-11-13-20(43)39-40-23(44)21-18(29(31,32)33)15-19(37-26(45)48-27(5,6)7)22(38-21)24-41-42-25(47-24)28(14-12-9-2,30(34,35)36)46-16-17(4)10-3;1-2/h8-9,15H,1-2,4,10-14,16H2,3,5-7H3,(H,37,45)(H,39,43)(H,40,44);1-2H3
InChIKeyIBLURSJCLLFURQ-UHFFFAOYSA-N
MW720.71 g/mol
LogP7.96
Rot. Bonds14

About tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane

tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane (PubChem CID 169137366) has the molecular formula C32H42F6N6O6 and a molecular weight of 720.71 g/mol. Its IUPAC name is tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane
PubChem CID169137366
Molecular FormulaC32H42F6N6O6
Molecular Weight720.71 g/mol
Exact Mass720.31
IUPAC Nametert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane
SMILESC=CCCC(=O)NNC(=O)c1nc(-c2nnc(C(CCC=C)(OCC(=C)CC)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F.CC
InChIInChI=1S/C30H36F6N6O6.C2H6/c1-8-11-13-20(43)39-40-23(44)21-18(29(31,32)33)15-19(37-26(45)48-27(5,6)7)22(38-21)24-41-42-25(47-24)28(14-12-9-2,30(34,35)36)46-16-17(4)10-3;1-2/h8-9,15H,1-2,4,10-14,16H2,3,5-7H3,(H,37,45)(H,39,43)(H,40,44);1-2H3
InChIKeyIBLURSJCLLFURQ-UHFFFAOYSA-N
XLogP7.96
TPSA157.57 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.71
LogP ≤ 57.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane with MolForge

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Related Compounds

tert-butyl N-[6-(2,2-dimethylpent-4-enoyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 169136946
tert-butyl N-[6-(1-but-3-enylcyclobutanecarbonyl)-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxypent-4-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 169136827
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)-6-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]pyridine-2-carboxylate
CID 169136931
tert-butyl N-[6-(1-hydroxypent-4-enyl)-2-[5-[2,2,2-trifluoro-1-(2-fluoro-5-methylphenyl)-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169136778
tert-butyl N-[5-(difluoromethyl)-6-[(2R)-pent-4-en-2-yl]oxy-2-[5-(1,1,1-trifluoro-2-hydroxyhex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane
CID 162726662
tert-butyl N-[6-[hydroxy(methoxy)methyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-3-(3-oxopropoxy)-2-phenylmethoxypropan-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate
CID 170122815
tert-butyl N-[6-(5-but-3-enyl-1,3,4-oxadiazol-2-yl)-2-[5-(1,1,1-trifluorohex-5-en-2-yl)-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 170117490
tert-butyl N-[6-bromo-2-[5-[(2R,8R)-8-[tert-butyl(diphenyl)silyl]oxy-1,1,1-trifluoro-2-phenylmethoxynonan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126151
methyl 6-[5-[1-[5-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-2-fluorophenyl]-2,2,2-trifluoro-1-hydroxyethyl]-1,3,4-oxadiazol-2-yl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)pyridine-2-carboxylate
CID 169136760
tert-butyl N-[6-but-3-enylsulfanyl-5-methyl-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;tert-butyl N-[(6R)-15-methyl-6-phenylmethoxy-6-(trifluoromethyl)-19-oxa-13-thia-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,9,14(18),15-hexaen-17-yl]carbamate
CID 163481316
tert-butyl N-[6-oxo-2-[5-[(2R,9S)-1,1,1-trifluoro-9-hydroxy-2-phenylmethoxydecan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamate
CID 170193167
tert-butyl N-[6-[1-(4-fluorophenyl)pent-4-en-2-yloxy]-5-(trifluoromethyl)-2-[5-[(2R)-1,1,1-trifluoro-2-phenylmethoxyhex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 162772825

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane (CID 169137366) is tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane is C=CCCC(=O)NNC(=O)c1nc(-c2nnc(C(CCC=C)(OCC(=C)CC)C(F)(F)F)o2)c(NC(=O)OC(C)(C)C)cc1C(F)(F)F.CC.
What is the InChIKey of tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane?
The InChIKey is IBLURSJCLLFURQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36F6N6O6.C2H6/c1-8-11-13-20(43)39-40-23(44)21-18(29(31,32)33)15-19(37-26(45)48-27(5,6)7)22(38-21)24-41-42-25(47-24)28(14-12-9-2,30(34,35)36)46-16-17(4)10-3;1-2/h8-9,15H,1-2,4,10-14,16H2,3,5-7H3,(H,37,45)(H,39,43)(H,40,44);1-2H3.
What are the key properties of tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane?
tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane has a molecular weight of 720.71 g/mol, XLogP of 7.96, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(pent-4-enoylamino)carbamoyl]-5-(trifluoromethyl)-2-[5-[1,1,1-trifluoro-2-(2-methylidenebutoxy)hex-5-en-2-yl]-1,3,4-oxadiazol-2-yl]-3-pyridinyl]carbamate;ethane is sourced from PubChem (CID 169137366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).