11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol

C25H22F3N3O2 — CID 122551659

IUPAC11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2C(F)(F)F)CC4O)cc1
InChIInChI=1S/C25H22F3N3O2/c1-24(2,33)15-9-7-14(8-10-15)18-11-12-19-22(29-18)31-20(13-21(32)23(31)30-19)16-5-3-4-6-17(16)25(26,27)28/h3-12,20-21,32-33H,13H2,1-2H3
InChIKeyWCJSZPKAHIGHSP-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.37
Rot. Bonds3

About 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol

11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol (PubChem CID 122551659) has the molecular formula C25H22F3N3O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol.

Molecular Properties

Compound Name11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
PubChem CID122551659
Molecular FormulaC25H22F3N3O2
Molecular Weight453.46 g/mol
Exact Mass453.17
IUPAC Name11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2C(F)(F)F)CC4O)cc1
InChIInChI=1S/C25H22F3N3O2/c1-24(2,33)15-9-7-14(8-10-15)18-11-12-19-22(29-18)31-20(13-21(32)23(31)30-19)16-5-3-4-6-17(16)25(26,27)28/h3-12,20-21,32-33H,13H2,1-2H3
InChIKeyWCJSZPKAHIGHSP-UHFFFAOYSA-N
XLogP5.37
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The IUPAC name of 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol (CID 122551659) is 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol.
What is the SMILES notation for 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The canonical SMILES for 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol is CC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2ccccc2C(F)(F)F)CC4O)cc1.
What is the InChIKey of 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The InChIKey is WCJSZPKAHIGHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O2/c1-24(2,33)15-9-7-14(8-10-15)18-11-12-19-22(29-18)31-20(13-21(32)23(31)30-19)16-5-3-4-6-17(16)25(26,27)28/h3-12,20-21,32-33H,13H2,1-2H3.
What are the key properties of 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol has a molecular weight of 453.46 g/mol, XLogP of 5.37, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol is sourced from PubChem (CID 122551659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).