(6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol

C18H19F6N3O4 — CID 162772606

IUPAC(6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
SMILESC[C@@H]1CCCCC[C@](O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2CO)O1
InChIInChI=1S/C18H19F6N3O4/c1-9-5-3-2-4-6-16(29,18(22,23)24)15-27-26-14(31-15)12-10(8-28)7-11(17(19,20)21)13(25-12)30-9/h7,9,28-29H,2-6,8H2,1H3/t9-,16-/m1/s1
InChIKeyJNHLEDKRKZNNOY-JDNHERCYSA-N
MW455.36 g/mol
LogP4.12
Rot. Bonds1

About (6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol

(6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol (PubChem CID 162772606) has the molecular formula C18H19F6N3O4 and a molecular weight of 455.36 g/mol. Its IUPAC name is (6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol.

Molecular Properties

Compound Name(6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
PubChem CID162772606
Molecular FormulaC18H19F6N3O4
Molecular Weight455.36 g/mol
Exact Mass455.13
IUPAC Name(6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol
SMILESC[C@@H]1CCCCC[C@](O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2CO)O1
InChIInChI=1S/C18H19F6N3O4/c1-9-5-3-2-4-6-16(29,18(22,23)24)15-27-26-14(31-15)12-10(8-28)7-11(17(19,20)21)13(25-12)30-9/h7,9,28-29H,2-6,8H2,1H3/t9-,16-/m1/s1
InChIKeyJNHLEDKRKZNNOY-JDNHERCYSA-N
XLogP4.12
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.36
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
The IUPAC name of (6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol (CID 162772606) is (6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol.
What is the SMILES notation for (6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
The canonical SMILES for (6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol is C[C@@H]1CCCCC[C@](O)(C(F)(F)F)c2nnc(o2)-c2nc(c(C(F)(F)F)cc2CO)O1.
What is the InChIKey of (6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
The InChIKey is JNHLEDKRKZNNOY-JDNHERCYSA-N. The full InChI is InChI=1S/C18H19F6N3O4/c1-9-5-3-2-4-6-16(29,18(22,23)24)15-27-26-14(31-15)12-10(8-28)7-11(17(19,20)21)13(25-12)30-9/h7,9,28-29H,2-6,8H2,1H3/t9-,16-/m1/s1.
What are the key properties of (6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol?
(6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol has a molecular weight of 455.36 g/mol, XLogP of 4.12, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,12R)-17-(hydroxymethyl)-12-methyl-6,15-bis(trifluoromethyl)-13,19-dioxa-3,4,18-triazatricyclo[12.3.1.12,5]nonadeca-1(18),2,4,14,16-pentaen-6-ol is sourced from PubChem (CID 162772606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).