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-pentaene-6,8-diol

C16H16F6N4O4 — CID 162726597

IUPAC17-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-pentaene-6,8-diol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CC(O)CCCCO2
InChIInChI=1S/C16H16F6N4O4/c17-15(18,19)8-5-9(23)10-12-25-26-13(30-12)14(28,16(20,21)22)6-7(27)3-1-2-4-29-11(8)24-10/h5,7,27-28H,1-4,6,23H2
InChIKeyOGXUHBUKLBGHDV-UHFFFAOYSA-N
MW442.32 g/mol
LogP2.80
Rot. Bonds

About 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-pentaene-6,8-diol

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-pentaene-6,8-diol (PubChem CID 162726597) has the molecular formula C16H16F6N4O4 and a molecular weight of 442.32 g/mol. Its IUPAC name is 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-pentaene-6,8-diol.

Molecular Properties

Compound Name17-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-pentaene-6,8-diol
PubChem CID162726597
Molecular FormulaC16H16F6N4O4
Molecular Weight442.32 g/mol
Exact Mass442.11
IUPAC Name17-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-pentaene-6,8-diol
SMILESNc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CC(O)CCCCO2
InChIInChI=1S/C16H16F6N4O4/c17-15(18,19)8-5-9(23)10-12-25-26-13(30-12)14(28,16(20,21)22)6-7(27)3-1-2-4-29-11(8)24-10/h5,7,27-28H,1-4,6,23H2
InChIKeyOGXUHBUKLBGHDV-UHFFFAOYSA-N
XLogP2.80
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.32
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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-pentaene-6,8-diol 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-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
(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

Frequently Asked Questions

What is the IUPAC name of 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-pentaene-6,8-diol?
The IUPAC name of 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-pentaene-6,8-diol (CID 162726597) is 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-pentaene-6,8-diol.
What is the SMILES notation for 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-pentaene-6,8-diol?
The canonical SMILES for 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-pentaene-6,8-diol is Nc1cc(C(F)(F)F)c2nc1-c1nnc(o1)C(O)(C(F)(F)F)CC(O)CCCCO2.
What is the InChIKey of 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-pentaene-6,8-diol?
The InChIKey is OGXUHBUKLBGHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F6N4O4/c17-15(18,19)8-5-9(23)10-12-25-26-13(30-12)14(28,16(20,21)22)6-7(27)3-1-2-4-29-11(8)24-10/h5,7,27-28H,1-4,6,23H2.
What are the key properties of 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-pentaene-6,8-diol?
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-pentaene-6,8-diol has a molecular weight of 442.32 g/mol, XLogP of 2.80, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-pentaene-6,8-diol is sourced from PubChem (CID 162726597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).