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

C25H21F4N3O2 — CID 122551660

IUPAC3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)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(c2c(F)cccc2C(F)(F)F)CC4O)cc1
InChIInChI=1S/C25H21F4N3O2/c1-24(2,34)14-8-6-13(7-9-14)17-10-11-18-22(30-17)32-19(12-20(33)23(32)31-18)21-15(25(27,28)29)4-3-5-16(21)26/h3-11,19-20,33-34H,12H2,1-2H3
InChIKeyVKRVXXGHKNLUEU-UHFFFAOYSA-N
MW471.45 g/mol
LogP5.51
Rot. Bonds3

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

3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol (PubChem CID 122551660) has the molecular formula C25H21F4N3O2 and a molecular weight of 471.45 g/mol. Its IUPAC name is 3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol.

Molecular Properties

Compound Name3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
PubChem CID122551660
Molecular FormulaC25H21F4N3O2
Molecular Weight471.45 g/mol
Exact Mass471.16
IUPAC Name3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)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(c2c(F)cccc2C(F)(F)F)CC4O)cc1
InChIInChI=1S/C25H21F4N3O2/c1-24(2,34)14-8-6-13(7-9-14)17-10-11-18-22(30-17)32-19(12-20(33)23(32)31-18)21-15(25(27,28)29)4-3-5-16(21)26/h3-11,19-20,33-34H,12H2,1-2H3
InChIKeyVKRVXXGHKNLUEU-UHFFFAOYSA-N
XLogP5.51
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.45
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)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 3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The IUPAC name of 3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol (CID 122551660) is 3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)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 3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The canonical SMILES for 3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)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(c2c(F)cccc2C(F)(F)F)CC4O)cc1.
What is the InChIKey of 3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The InChIKey is VKRVXXGHKNLUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O2/c1-24(2,34)14-8-6-13(7-9-14)17-10-11-18-22(30-17)32-19(12-20(33)23(32)31-18)21-15(25(27,28)29)4-3-5-16(21)26/h3-11,19-20,33-34H,12H2,1-2H3.
What are the key properties of 3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol has a molecular weight of 471.45 g/mol, XLogP of 5.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-6-(trifluoromethyl)phenyl]-11-[4-(2-hydroxypropan-2-yl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol is sourced from PubChem (CID 122551660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).