(12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane

C28H36F6N4O4 — CID 162726772

IUPAC(12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane
SMILESCC.CC.C[C@@H]1CCCC(O)CC(OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)O1
InChIInChI=1S/C24H24F6N4O4.2C2H6/c1-13-6-5-9-15(35)11-22(24(28,29)30,36-12-14-7-3-2-4-8-14)21-34-33-20(38-21)18-17(31)10-16(23(25,26)27)19(32-18)37-13;2*1-2/h2-4,7-8,10,13,15,35H,5-6,9,11-12,31H2,1H3;2*1-2H3/t13-,15?,22?;;/m1../s1
InChIKeySWBPPWPOUDQZDY-PXJCTRACSA-N
MW606.61 g/mol
LogP7.46
Rot. Bonds3

About (12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane

(12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane (PubChem CID 162726772) has the molecular formula C28H36F6N4O4 and a molecular weight of 606.61 g/mol. Its IUPAC name is (12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane.

Molecular Properties

Compound Name(12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane
PubChem CID162726772
Molecular FormulaC28H36F6N4O4
Molecular Weight606.61 g/mol
Exact Mass606.26
IUPAC Name(12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane
SMILESCC.CC.C[C@@H]1CCCC(O)CC(OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)O1
InChIInChI=1S/C24H24F6N4O4.2C2H6/c1-13-6-5-9-15(35)11-22(24(28,29)30,36-12-14-7-3-2-4-8-14)21-34-33-20(38-21)18-17(31)10-16(23(25,26)27)19(32-18)37-13;2*1-2/h2-4,7-8,10,13,15,35H,5-6,9,11-12,31H2,1H3;2*1-2H3/t13-,15?,22?;;/m1../s1
InChIKeySWBPPWPOUDQZDY-PXJCTRACSA-N
XLogP7.46
TPSA116.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.61
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-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-(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 (12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane?
The IUPAC name of (12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane (CID 162726772) is (12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane.
What is the SMILES notation for (12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane?
The canonical SMILES for (12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane is CC.CC.C[C@@H]1CCCC(O)CC(OCc2ccccc2)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2N)O1.
What is the InChIKey of (12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane?
The InChIKey is SWBPPWPOUDQZDY-PXJCTRACSA-N. The full InChI is InChI=1S/C24H24F6N4O4.2C2H6/c1-13-6-5-9-15(35)11-22(24(28,29)30,36-12-14-7-3-2-4-8-14)21-34-33-20(38-21)18-17(31)10-16(23(25,26)27)19(32-18)37-13;2*1-2/h2-4,7-8,10,13,15,35H,5-6,9,11-12,31H2,1H3;2*1-2H3/t13-,15?,22?;;/m1../s1.
What are the key properties of (12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane?
(12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane has a molecular weight of 606.61 g/mol, XLogP of 7.46, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-17-amino-12-methyl-6-phenylmethoxy-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-8-ol;ethane is sourced from PubChem (CID 162726772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).