tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane

C31H40F6N4O6 — CID 162726589

IUPACtert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane
SMILESC=C/C=C(\C=C)COC1(C(F)(F)F)CCC(O)CC[C@@H](C)Oc2nc(c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2.CC
InChIInChI=1S/C29H34F6N4O6.C2H6/c1-7-9-17(8-2)15-42-27(29(33,34)35)13-12-18(40)11-10-16(3)43-22-19(28(30,31)32)14-20(36-25(41)45-26(4,5)6)21(37-22)23-38-39-24(27)44-23;1-2/h7-9,14,16,18,40H,1-2,10-13,15H2,3-6H3,(H,36,41);1-2H3/b17-9+;/t16-,18?,27?;/m1./s1
InChIKeyQHURCLWCESWFDK-TVXLUSBXSA-N
MW678.67 g/mol
LogP8.30
Rot. Bonds6

About tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane

tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane (PubChem CID 162726589) has the molecular formula C31H40F6N4O6 and a molecular weight of 678.67 g/mol. Its IUPAC name is tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane
PubChem CID162726589
Molecular FormulaC31H40F6N4O6
Molecular Weight678.67 g/mol
Exact Mass678.29
IUPAC Nametert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane
SMILESC=C/C=C(\C=C)COC1(C(F)(F)F)CCC(O)CC[C@@H](C)Oc2nc(c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2.CC
InChIInChI=1S/C29H34F6N4O6.C2H6/c1-7-9-17(8-2)15-42-27(29(33,34)35)13-12-18(40)11-10-16(3)43-22-19(28(30,31)32)14-20(36-25(41)45-26(4,5)6)21(37-22)23-38-39-24(27)44-23;1-2/h7-9,14,16,18,40H,1-2,10-13,15H2,3-6H3,(H,36,41);1-2H3/b17-9+;/t16-,18?,27?;/m1./s1
InChIKeyQHURCLWCESWFDK-TVXLUSBXSA-N
XLogP8.30
TPSA128.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.67
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-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-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane?
The IUPAC name of tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane (CID 162726589) is tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane is C=C/C=C(\C=C)COC1(C(F)(F)F)CCC(O)CC[C@@H](C)Oc2nc(c(NC(=O)OC(C)(C)C)cc2C(F)(F)F)-c2nnc1o2.CC.
What is the InChIKey of tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane?
The InChIKey is QHURCLWCESWFDK-TVXLUSBXSA-N. The full InChI is InChI=1S/C29H34F6N4O6.C2H6/c1-7-9-17(8-2)15-42-27(29(33,34)35)13-12-18(40)11-10-16(3)43-22-19(28(30,31)32)14-20(36-25(41)45-26(4,5)6)21(37-22)23-38-39-24(27)44-23;1-2/h7-9,14,16,18,40H,1-2,10-13,15H2,3-6H3,(H,36,41);1-2H3/b17-9+;/t16-,18?,27?;/m1./s1.
What are the key properties of tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane?
tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane has a molecular weight of 678.67 g/mol, XLogP of 8.30, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(12R)-6-[(2E)-2-ethenylpenta-2,4-dienoxy]-9-hydroxy-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-17-yl]carbamate;ethane is sourced from PubChem (CID 162726589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).