tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane

C30H38F6N4O6 — CID 162726595

IUPACtert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane
SMILESC=C/C=C(\C=C)COC1(C(F)(F)F)CCCC(O)CCOc2nc(c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2.CC
InChIInChI=1S/C28H32F6N4O6.C2H6/c1-6-9-16(7-2)15-42-26(28(32,33)34)12-8-10-17(39)11-13-41-21-18(27(29,30)31)14-19(35-24(40)44-25(3,4)5)20(36-21)22-37-38-23(26)43-22;1-2/h6-7,9,14,17,39H,1-2,8,10-13,15H2,3-5H3,(H,35,40);1-2H3/b16-9+;
InChIKeyQUCHRJSXLFKJEW-QOVZSLTQSA-N
MW664.64 g/mol
LogP7.91
Rot. Bonds6

About tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane

tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane (PubChem CID 162726595) has the molecular formula C30H38F6N4O6 and a molecular weight of 664.64 g/mol. Its IUPAC name is tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane
PubChem CID162726595
Molecular FormulaC30H38F6N4O6
Molecular Weight664.64 g/mol
Exact Mass664.27
IUPAC Nametert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane
SMILESC=C/C=C(\C=C)COC1(C(F)(F)F)CCCC(O)CCOc2nc(c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2.CC
InChIInChI=1S/C28H32F6N4O6.C2H6/c1-6-9-16(7-2)15-42-26(28(32,33)34)12-8-10-17(39)11-13-41-21-18(27(29,30)31)14-19(35-24(40)44-25(3,4)5)20(36-21)22-37-38-23(26)43-22;1-2/h6-7,9,14,17,39H,1-2,8,10-13,15H2,3-5H3,(H,35,40);1-2H3/b16-9+;
InChIKeyQUCHRJSXLFKJEW-QOVZSLTQSA-N
XLogP7.91
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.64
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane with MolForge

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Related Compounds

17-Amino-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162726649
(6R,12R)-17-amino-8,9-dideuterio-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162772609
(6R,12R)-17-amino-12-(hydroxymethyl)-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162772621
(6R,12S)-17-amino-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162772779
(6R)-17-amino-11,11-dimethyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-6-ol
CID 162772875
2-(5-(3-Amino-6-methoxy-5-(trifluoromethyl)pyridin-2-yl)-1,3,4-oxadiazol-2-yl)-1,1,1-trifluoropropan-2-ol
CID 71515634
(2S)-2-[5-[3-amino-6-methoxy-5-(trifluoromethyl)pyridin-2-yl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol
CID 71515757
(R)-2-(5-(3-amino-6-methoxy-5-(trifluoromethyl)pyridin-2-yl)-1,3,4-oxadiazol-2-yl)-1,1,1-trifluoropropan-2-ol
CID 71515758
(S)-2-[5-(3-Amino-6-methoxy-4-phenyl-5-trifluoromethyl-pyridin-2-yl)-[1,3,4]oxadiazol-2-yl]-1,1,1-trifluoro-propan-2-ol
CID 71515863
2-[5-[3-Amino-6-methoxy-4-phenyl-5-(trifluoromethyl)-2-pyridinyl]-1,3,4-oxadiazol-2-yl]-1,1,1-trifluoropropan-2-ol
CID 78094358
tert-Butyl 2-(5-(2-(benzyloxy)-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl)-6-methoxy-5-(trifluoromethyl)pyridin-3-ylcarbamate
CID 86729587
2-(5-(2-(Benzyloxy)-1,1,1-trifluoropropan-2-yl)-1,3,4-oxadiazol-2-yl)-6-methoxy-5-(trifluoromethyl)pyridin-3-amine
CID 86729588

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane (CID 162726595) is tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane is C=C/C=C(\C=C)COC1(C(F)(F)F)CCCC(O)CCOc2nc(c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2.CC.
What is the InChIKey of tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane?
The InChIKey is QUCHRJSXLFKJEW-QOVZSLTQSA-N. The full InChI is InChI=1S/C28H32F6N4O6.C2H6/c1-6-9-16(7-2)15-42-26(28(32,33)34)12-8-10-17(39)11-13-41-21-18(27(29,30)31)14-19(35-24(40)44-25(3,4)5)20(36-21)22-37-38-23(26)43-22;1-2/h6-7,9,14,17,39H,1-2,8,10-13,15H2,3-5H3,(H,35,40);1-2H3/b16-9+;.
What are the key properties of tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane?
tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane has a molecular weight of 664.64 g/mol, XLogP of 7.91, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2E)-2-ethenylpenta-2,4-dienoxy]-10-hydroxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,14(18),15-pentaen-17-yl]carbamate;ethane is sourced from PubChem (CID 162726595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).