3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol

C21H19F3N4O2 — CID 59333332

IUPAC3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol
SMILESCOc1ccc(-n2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4c32)cc1
InChIInChI=1S/C21H19F3N4O2/c1-30-15-6-4-14(5-7-15)28-12-26-18-19(28)16-8-3-13(21(22,23)24)11-17(16)27-20(18)25-9-2-10-29/h3-8,11-12,29H,2,9-10H2,1H3,(H,25,27)
InChIKeyLVNWGBUEIWMUDW-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.40
Rot. Bonds6

About 3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol

3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol (PubChem CID 59333332) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol
PubChem CID59333332
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol
SMILESCOc1ccc(-n2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4c32)cc1
InChIInChI=1S/C21H19F3N4O2/c1-30-15-6-4-14(5-7-15)28-12-26-18-19(28)16-8-3-13(21(22,23)24)11-17(16)27-20(18)25-9-2-10-29/h3-8,11-12,29H,2,9-10H2,1H3,(H,25,27)
InChIKeyLVNWGBUEIWMUDW-UHFFFAOYSA-N
XLogP4.40
TPSA72.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol (CID 59333332) is 3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol is COc1ccc(-n2cnc3c(NCCCO)nc4cc(C(F)(F)F)ccc4c32)cc1.
What is the InChIKey of 3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol?
The InChIKey is LVNWGBUEIWMUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c1-30-15-6-4-14(5-7-15)28-12-26-18-19(28)16-8-3-13(21(22,23)24)11-17(16)27-20(18)25-9-2-10-29/h3-8,11-12,29H,2,9-10H2,1H3,(H,25,27).
What are the key properties of 3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol?
3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol has a molecular weight of 416.40 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methoxyphenyl)-7-(trifluoromethyl)imidazo[4,5-c]quinolin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 59333332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).