dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium

C21H20F3N4O3+ — CID 169116135

IUPACdihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium
SMILESC[N+](O)(O)c1nccc(N2CCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3C2)n1
InChIInChI=1S/C21H20F3N4O3/c1-28(29,30)20-25-10-8-19(26-20)27-11-9-14-2-5-18(12-15(14)13-27)31-17-6-3-16(4-7-17)21(22,23)24/h2-8,10,12,29-30H,9,11,13H2,1H3/q+1
InChIKeyYVBCVUQVFSUVOA-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.57
Rot. Bonds4

About dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium

dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium (PubChem CID 169116135) has the molecular formula C21H20F3N4O3+ and a molecular weight of 433.41 g/mol. Its IUPAC name is dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium.

Molecular Properties

Compound Namedihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium
PubChem CID169116135
Molecular FormulaC21H20F3N4O3+
Molecular Weight433.41 g/mol
Exact Mass433.15
IUPAC Namedihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium
SMILESC[N+](O)(O)c1nccc(N2CCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3C2)n1
InChIInChI=1S/C21H20F3N4O3/c1-28(29,30)20-25-10-8-19(26-20)27-11-9-14-2-5-18(12-15(14)13-27)31-17-6-3-16(4-7-17)21(22,23)24/h2-8,10,12,29-30H,9,11,13H2,1H3/q+1
InChIKeyYVBCVUQVFSUVOA-UHFFFAOYSA-N
XLogP4.57
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium 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 dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium?
The IUPAC name of dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium (CID 169116135) is dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium.
What is the SMILES notation for dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium?
The canonical SMILES for dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium is C[N+](O)(O)c1nccc(N2CCc3ccc(Oc4ccc(C(F)(F)F)cc4)cc3C2)n1.
What is the InChIKey of dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium?
The InChIKey is YVBCVUQVFSUVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N4O3/c1-28(29,30)20-25-10-8-19(26-20)27-11-9-14-2-5-18(12-15(14)13-27)31-17-6-3-16(4-7-17)21(22,23)24/h2-8,10,12,29-30H,9,11,13H2,1H3/q+1.
What are the key properties of dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium?
dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium has a molecular weight of 433.41 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxy-methyl-[4-[7-[4-(trifluoromethyl)phenoxy]-3,4-dihydro-1H-isoquinolin-2-yl]pyrimidin-2-yl]azanium is sourced from PubChem (CID 169116135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).