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

C25H26F6N6O4 — CID 170117490

IUPACtert-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
SMILESC=CCCc1nnc(-c2nc(-c3nnc(C(CCC=C)C(F)(F)F)o3)c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)o1
InChIInChI=1S/C25H26F6N6O4/c1-6-8-10-13(24(26,27)28)19-35-37-21(40-19)18-15(32-22(38)41-23(3,4)5)12-14(25(29,30)31)17(33-18)20-36-34-16(39-20)11-9-7-2/h6-7,12-13H,1-2,8-11H2,3-5H3,(H,32,38)
InChIKeyJBGXAWNNGCPWKL-UHFFFAOYSA-N
MW588.51 g/mol
LogP7.28
Rot. Bonds10

About 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

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 (PubChem CID 170117490) has the molecular formula C25H26F6N6O4 and a molecular weight of 588.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID170117490
Molecular FormulaC25H26F6N6O4
Molecular Weight588.51 g/mol
Exact Mass588.19
IUPAC Nametert-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
SMILESC=CCCc1nnc(-c2nc(-c3nnc(C(CCC=C)C(F)(F)F)o3)c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)o1
InChIInChI=1S/C25H26F6N6O4/c1-6-8-10-13(24(26,27)28)19-35-37-21(40-19)18-15(32-22(38)41-23(3,4)5)12-14(25(29,30)31)17(33-18)20-36-34-16(39-20)11-9-7-2/h6-7,12-13H,1-2,8-11H2,3-5H3,(H,32,38)
InChIKeyJBGXAWNNGCPWKL-UHFFFAOYSA-N
XLogP7.28
TPSA129.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.51
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-[6-bromo-2-[5-[(1R,7S)-7-hydroxy-1-phenylmethoxyoctyl]-1,3,4-oxadiazol-2-yl]-5-(trifluoromethyl)-3-pyridinyl]carbamate
CID 169126043
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
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
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-[(8E)-6-phenylmethoxy-14-(trifluoromethyl)-12,18-dioxa-3,4,17-triazatricyclo[11.3.1.12,5]octadeca-1(16),2,4,8,13(17),14-hexaen-16-yl]carbamate;ethane
CID 169126089
tert-butyl N-[(6R)-8,13-dioxo-6-phenylmethoxy-6,15-bis(trifluoromethyl)-19-oxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate
CID 169137353
tert-butyl N-[(9Z)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-6,15-bis(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 162726751
tert-butyl N-[(9Z)-6-phenylmethoxy-6,19-bis(trifluoromethyl)-23-oxa-3,4,22-triazatetracyclo[16.3.1.12,5.012,17]tricosa-1(21),2,4,9,12,14,16,18(22),19-nonaen-21-yl]carbamate
CID 169137149
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-[(12R)-6,18-bis(trifluoromethyl)-22-oxa-3,4,16,21-tetrazatetracyclo[15.3.1.12,5.012,16]docosa-1(20),2,4,17(21),18-pentaen-20-yl]carbamate
CID 163377135

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CCCc1nnc(-c2nc(-c3nnc(C(CCC=C)C(F)(F)F)o3)c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)o1.
What is the InChIKey of 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?
The InChIKey is JBGXAWNNGCPWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F6N6O4/c1-6-8-10-13(24(26,27)28)19-35-37-21(40-19)18-15(32-22(38)41-23(3,4)5)12-14(25(29,30)31)17(33-18)20-36-34-16(39-20)11-9-7-2/h6-7,12-13H,1-2,8-11H2,3-5H3,(H,32,38).
What are the key properties of 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?
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 has a molecular weight of 588.51 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170117490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).