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

C25H20F5N3O — CID 122551610

IUPAC2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2c(F)cccc2C(F)(F)F)CC4F)cc1
InChIInChI=1S/C25H20F5N3O/c1-24(2,34)14-8-6-13(7-9-14)18-10-11-19-23(31-18)33-20(12-17(27)22(33)32-19)21-15(25(28,29)30)4-3-5-16(21)26/h3-11,17,20,34H,12H2,1-2H3
InChIKeyNJCVMGATHWOLKA-UHFFFAOYSA-N
MW473.45 g/mol
LogP6.49
Rot. Bonds3

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

2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol (PubChem CID 122551610) has the molecular formula C25H20F5N3O and a molecular weight of 473.45 g/mol. Its IUPAC name is 2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol
PubChem CID122551610
Molecular FormulaC25H20F5N3O
Molecular Weight473.45 g/mol
Exact Mass473.15
IUPAC Name2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2c(F)cccc2C(F)(F)F)CC4F)cc1
InChIInChI=1S/C25H20F5N3O/c1-24(2,34)14-8-6-13(7-9-14)18-10-11-19-23(31-18)33-20(12-17(27)22(33)32-19)21-15(25(28,29)30)4-3-5-16(21)26/h3-11,17,20,34H,12H2,1-2H3
InChIKeyNJCVMGATHWOLKA-UHFFFAOYSA-N
XLogP6.49
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.45
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol?
The IUPAC name of 2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol (CID 122551610) is 2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol?
The canonical SMILES for 2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2ccc3nc4n(c3n2)C(c2c(F)cccc2C(F)(F)F)CC4F)cc1.
What is the InChIKey of 2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol?
The InChIKey is NJCVMGATHWOLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N3O/c1-24(2,34)14-8-6-13(7-9-14)18-10-11-19-23(31-18)33-20(12-17(27)22(33)32-19)21-15(25(28,29)30)4-3-5-16(21)26/h3-11,17,20,34H,12H2,1-2H3.
What are the key properties of 2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol?
2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol has a molecular weight of 473.45 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-fluoro-3-[2-fluoro-6-(trifluoromethyl)phenyl]-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]phenyl]propan-2-ol is sourced from PubChem (CID 122551610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).