12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

C25H23F3N4O3 — CID 122538405

IUPAC12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)(F)F)NCC4O)cc1
InChIInChI=1S/C25H23F3N4O3/c1-24(2,34)15-9-7-14(8-10-15)17-11-12-20-30-22-18(33)13-29-21(23(22)32(20)31-17)16-5-3-4-6-19(16)35-25(26,27)28/h3-12,18,21,29,33-34H,13H2,1-2H3
InChIKeyVERTYDKHQFEQMO-UHFFFAOYSA-N
MW484.48 g/mol
LogP4.25
Rot. Bonds4

About 12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol

12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (PubChem CID 122538405) has the molecular formula C25H23F3N4O3 and a molecular weight of 484.48 g/mol. Its IUPAC name is 12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.

Molecular Properties

Compound Name12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
PubChem CID122538405
Molecular FormulaC25H23F3N4O3
Molecular Weight484.48 g/mol
Exact Mass484.17
IUPAC Name12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol
SMILESCC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)(F)F)NCC4O)cc1
InChIInChI=1S/C25H23F3N4O3/c1-24(2,34)15-9-7-14(8-10-15)17-11-12-20-30-22-18(33)13-29-21(23(22)32(20)31-17)16-5-3-4-6-19(16)35-25(26,27)28/h3-12,18,21,29,33-34H,13H2,1-2H3
InChIKeyVERTYDKHQFEQMO-UHFFFAOYSA-N
XLogP4.25
TPSA91.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The IUPAC name of 12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol (CID 122538405) is 12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol.
What is the SMILES notation for 12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The canonical SMILES for 12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is CC(C)(O)c1ccc(-c2ccc3nc4c(n3n2)C(c2ccccc2OC(F)(F)F)NCC4O)cc1.
What is the InChIKey of 12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
The InChIKey is VERTYDKHQFEQMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O3/c1-24(2,34)15-9-7-14(8-10-15)17-11-12-20-30-22-18(33)13-29-21(23(22)32(20)31-17)16-5-3-4-6-19(16)35-25(26,27)28/h3-12,18,21,29,33-34H,13H2,1-2H3.
What are the key properties of 12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol?
12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol has a molecular weight of 484.48 g/mol, XLogP of 4.25, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[4-(2-hydroxypropan-2-yl)phenyl]-3-[2-(trifluoromethoxy)phenyl]-1,4,8,13-tetrazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-6-ol is sourced from PubChem (CID 122538405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).