2-[4-[3-[5-fluoro-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

C25H21F4N3O — CID 122551612

IUPAC2-[4-[3-[5-fluoro-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(c2cc(F)ccc2C(F)(F)F)CC4)cc1
InChIInChI=1S/C25H21F4N3O/c1-24(2,33)15-5-3-14(4-6-15)19-9-10-20-23(31-19)32-21(11-12-22(32)30-20)17-13-16(26)7-8-18(17)25(27,28)29/h3-10,13,21,33H,11-12H2,1-2H3
InChIKeyDVPPBWSHROBBFJ-UHFFFAOYSA-N
MW455.46 g/mol
LogP6.02
Rot. Bonds3

About 2-[4-[3-[5-fluoro-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-[5-fluoro-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 122551612) has the molecular formula C25H21F4N3O and a molecular weight of 455.46 g/mol. Its IUPAC name is 2-[4-[3-[5-fluoro-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-[5-fluoro-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 CID122551612
Molecular FormulaC25H21F4N3O
Molecular Weight455.46 g/mol
Exact Mass455.16
IUPAC Name2-[4-[3-[5-fluoro-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(c2cc(F)ccc2C(F)(F)F)CC4)cc1
InChIInChI=1S/C25H21F4N3O/c1-24(2,33)15-5-3-14(4-6-15)19-9-10-20-23(31-19)32-21(11-12-22(32)30-20)17-13-16(26)7-8-18(17)25(27,28)29/h3-10,13,21,33H,11-12H2,1-2H3
InChIKeyDVPPBWSHROBBFJ-UHFFFAOYSA-N
XLogP6.02
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.46
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-[3-[5-fluoro-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-[5-fluoro-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-[5-fluoro-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 122551612) is 2-[4-[3-[5-fluoro-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-[5-fluoro-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-[5-fluoro-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(c2cc(F)ccc2C(F)(F)F)CC4)cc1.
What is the InChIKey of 2-[4-[3-[5-fluoro-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 DVPPBWSHROBBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N3O/c1-24(2,33)15-5-3-14(4-6-15)19-9-10-20-23(31-19)32-21(11-12-22(32)30-20)17-13-16(26)7-8-18(17)25(27,28)29/h3-10,13,21,33H,11-12H2,1-2H3.
What are the key properties of 2-[4-[3-[5-fluoro-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-[5-fluoro-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 455.46 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[5-fluoro-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 122551612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).