3-[5-fluoro-2-(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 122551705

IUPAC3-[5-fluoro-2-(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(c2cc(F)ccc2C(F)(F)F)CC4O)cc1
InChIInChI=1S/C25H21F4N3O2/c1-24(2,34)14-5-3-13(4-6-14)18-9-10-19-22(30-18)32-20(12-21(33)23(32)31-19)16-11-15(26)7-8-17(16)25(27,28)29/h3-11,20-21,33-34H,12H2,1-2H3
InChIKeyBJWVVLZXFOJPSL-UHFFFAOYSA-N
MW471.45 g/mol
LogP5.51
Rot. Bonds3

About 3-[5-fluoro-2-(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-[5-fluoro-2-(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 122551705) has the molecular formula C25H21F4N3O2 and a molecular weight of 471.45 g/mol. Its IUPAC name is 3-[5-fluoro-2-(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-[5-fluoro-2-(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 CID122551705
Molecular FormulaC25H21F4N3O2
Molecular Weight471.45 g/mol
Exact Mass471.16
IUPAC Name3-[5-fluoro-2-(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(c2cc(F)ccc2C(F)(F)F)CC4O)cc1
InChIInChI=1S/C25H21F4N3O2/c1-24(2,34)14-5-3-13(4-6-14)18-9-10-19-22(30-18)32-20(12-21(33)23(32)31-19)16-11-15(26)7-8-17(16)25(27,28)29/h3-11,20-21,33-34H,12H2,1-2H3
InChIKeyBJWVVLZXFOJPSL-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-[5-fluoro-2-(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-[5-fluoro-2-(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-[5-fluoro-2-(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 122551705) is 3-[5-fluoro-2-(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-[5-fluoro-2-(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-[5-fluoro-2-(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(c2cc(F)ccc2C(F)(F)F)CC4O)cc1.
What is the InChIKey of 3-[5-fluoro-2-(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 BJWVVLZXFOJPSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O2/c1-24(2,34)14-5-3-13(4-6-14)18-9-10-19-22(30-18)32-20(12-21(33)23(32)31-19)16-11-15(26)7-8-17(16)25(27,28)29/h3-11,20-21,33-34H,12H2,1-2H3.
What are the key properties of 3-[5-fluoro-2-(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-[5-fluoro-2-(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-[5-fluoro-2-(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 122551705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).