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

C25H22F3N3O — CID 122551652

IUPAC2-[4-[3-[2-(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(c2ccccc2C(F)(F)F)CC4)cc1
InChIInChI=1S/C25H22F3N3O/c1-24(2,32)16-9-7-15(8-10-16)19-11-12-20-23(30-19)31-21(13-14-22(31)29-20)17-5-3-4-6-18(17)25(26,27)28/h3-12,21,32H,13-14H2,1-2H3
InChIKeyXLDXEBXBEVPCDQ-UHFFFAOYSA-N
MW437.47 g/mol
LogP5.88
Rot. Bonds3

About 2-[4-[3-[2-(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-[3-[2-(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 122551652) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is 2-[4-[3-[2-(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-[3-[2-(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 CID122551652
Molecular FormulaC25H22F3N3O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name2-[4-[3-[2-(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(c2ccccc2C(F)(F)F)CC4)cc1
InChIInChI=1S/C25H22F3N3O/c1-24(2,32)16-9-7-15(8-10-16)19-11-12-20-23(30-19)31-21(13-14-22(31)29-20)17-5-3-4-6-18(17)25(26,27)28/h3-12,21,32H,13-14H2,1-2H3
InChIKeyXLDXEBXBEVPCDQ-UHFFFAOYSA-N
XLogP5.88
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[2-(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-[3-[2-(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-[3-[2-(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 122551652) is 2-[4-[3-[2-(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-[3-[2-(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-[3-[2-(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(c2ccccc2C(F)(F)F)CC4)cc1.
What is the InChIKey of 2-[4-[3-[2-(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 XLDXEBXBEVPCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O/c1-24(2,32)16-9-7-15(8-10-16)19-11-12-20-23(30-19)31-21(13-14-22(31)29-20)17-5-3-4-6-18(17)25(26,27)28/h3-12,21,32H,13-14H2,1-2H3.
What are the key properties of 2-[4-[3-[2-(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-[3-[2-(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 437.47 g/mol, XLogP of 5.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[2-(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 122551652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).