1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol

C22H25F3N6O3 — CID 168908359

IUPAC1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol
SMILESCN1CCOc2c1c(NC1CCC(C)(O)CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C22H25F3N6O3/c1-21(32)8-6-14(7-9-21)26-18-16-17(33-11-10-30(16)2)20-28-27-19(31(20)29-18)13-4-3-5-15(12-13)34-22(23,24)25/h3-5,12,14,32H,6-11H2,1-2H3,(H,26,29)
InChIKeyXPSAXBOATIECDS-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.62
Rot. Bonds4

About 1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol

1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol (PubChem CID 168908359) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol.

Molecular Properties

Compound Name1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol
PubChem CID168908359
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Name1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol
SMILESCN1CCOc2c1c(NC1CCC(C)(O)CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C22H25F3N6O3/c1-21(32)8-6-14(7-9-21)26-18-16-17(33-11-10-30(16)2)20-28-27-19(31(20)29-18)13-4-3-5-15(12-13)34-22(23,24)25/h3-5,12,14,32H,6-11H2,1-2H3,(H,26,29)
InChIKeyXPSAXBOATIECDS-UHFFFAOYSA-N
XLogP3.62
TPSA97.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol?
The IUPAC name of 1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol (CID 168908359) is 1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol.
What is the SMILES notation for 1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol?
The canonical SMILES for 1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol is CN1CCOc2c1c(NC1CCC(C)(O)CC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21.
What is the InChIKey of 1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol?
The InChIKey is XPSAXBOATIECDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-21(32)8-6-14(7-9-21)26-18-16-17(33-11-10-30(16)2)20-28-27-19(31(20)29-18)13-4-3-5-15(12-13)34-22(23,24)25/h3-5,12,14,32H,6-11H2,1-2H3,(H,26,29).
What are the key properties of 1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol?
1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol has a molecular weight of 478.48 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[[10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 168908359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).