(8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane

C25H26F6N4O4 — CID 162726584

IUPAC(8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane
SMILESCC.Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)C(O)/C=C/CCCO2
InChIInChI=1S/C23H20F6N4O4.C2H6/c24-22(25,26)14-11-15(30)17-19-32-33-20(37-19)21(23(27,28)29,36-12-13-7-3-1-4-8-13)16(34)9-5-2-6-10-35-18(14)31-17;1-2/h1,3-5,7-9,11,16,34H,2,6,10,12,30H2;1-2H3/b9-5+;
InChIKeyYCONLMGVIIZCRI-SZKNIZGXSA-N
MW560.50 g/mol
LogP5.82
Rot. Bonds3

About (8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane

(8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane (PubChem CID 162726584) has the molecular formula C25H26F6N4O4 and a molecular weight of 560.50 g/mol. Its IUPAC name is (8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane.

Molecular Properties

Compound Name(8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane
PubChem CID162726584
Molecular FormulaC25H26F6N4O4
Molecular Weight560.50 g/mol
Exact Mass560.19
IUPAC Name(8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane
SMILESCC.Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)C(O)/C=C/CCCO2
InChIInChI=1S/C23H20F6N4O4.C2H6/c24-22(25,26)14-11-15(30)17-19-32-33-20(37-19)21(23(27,28)29,36-12-13-7-3-1-4-8-13)16(34)9-5-2-6-10-35-18(14)31-17;1-2/h1,3-5,7-9,11,16,34H,2,6,10,12,30H2;1-2H3/b9-5+;
InChIKeyYCONLMGVIIZCRI-SZKNIZGXSA-N
XLogP5.82
TPSA116.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.50
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;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-(Oxiran-2-yl)-5-[6-[3-(trifluoromethyl)phenoxy]pyridin-2-yl]-1,3,4-oxadiazole
CID 18921375
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-4-ethyl-6-methoxy-5-trifluoromethyl-pyridin-2-yl)-[1,3,4]oxadiazol-2-yl]-1,1,1-trifluoro-propan-2-ol
CID 71515815
(S)-2-[5-(3-Amino-4-isopropenyl-6-methoxy-5-trifluoromethyl-pyridin-2-yl)-[1,3,4]oxadiazol-2-yl]-1,1,1-trifluoro-propan-2-ol
CID 71515816
(S)-2-[5-(3-Amino-4-isopropyl-6-methoxy-5-trifluoromethyl-pyridin-2-yl)-[1,3,4]oxadiazol-2-yl]-1,1,1-trifluoro-propan-2-ol
CID 71515862

Frequently Asked Questions

What is the IUPAC name of (8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane?
The IUPAC name of (8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane (CID 162726584) is (8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane.
What is the SMILES notation for (8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane?
The canonical SMILES for (8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane is CC.Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(OCc1ccccc1)(C(F)(F)F)C(O)/C=C/CCCO2.
What is the InChIKey of (8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane?
The InChIKey is YCONLMGVIIZCRI-SZKNIZGXSA-N. The full InChI is InChI=1S/C23H20F6N4O4.C2H6/c24-22(25,26)14-11-15(30)17-19-32-33-20(37-19)21(23(27,28)29,36-12-13-7-3-1-4-8-13)16(34)9-5-2-6-10-35-18(14)31-17;1-2/h1,3-5,7-9,11,16,34H,2,6,10,12,30H2;1-2H3/b9-5+;.
What are the key properties of (8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane?
(8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane has a molecular weight of 560.50 g/mol, XLogP of 5.82, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (8E)-17-amino-6-phenylmethoxy-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(17),2,4,8,14(18),15-hexaen-7-ol;ethane is sourced from PubChem (CID 162726584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).