3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

C21H19F3N4O2 — CID 25070745

IUPAC3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cccc(CO)c3)cnc12
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)15-5-6-17-16(10-15)27-19(25-7-2-8-29)20-26-11-18(28(17)20)14-4-1-3-13(9-14)12-30/h1,3-6,9-11,29-30H,2,7-8,12H2,(H,25,27)
InChIKeyRCDFVKJPYCVRLX-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.85
Rot. Bonds6

About 3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol

3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (PubChem CID 25070745) has the molecular formula C21H19F3N4O2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
PubChem CID25070745
Molecular FormulaC21H19F3N4O2
Molecular Weight416.40 g/mol
Exact Mass416.15
IUPAC Name3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
SMILESOCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cccc(CO)c3)cnc12
InChIInChI=1S/C21H19F3N4O2/c22-21(23,24)15-5-6-17-16(10-15)27-19(25-7-2-8-29)20-26-11-18(28(17)20)14-4-1-3-13(9-14)12-30/h1,3-6,9-11,29-30H,2,7-8,12H2,(H,25,27)
InChIKeyRCDFVKJPYCVRLX-UHFFFAOYSA-N
XLogP3.85
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(R,S)-1-(6-((R)-3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)-5-(trifluoromethyl)pyridin-3-yl)ethanol
CID 11498092
(6-{(3R)-3-Methyl-4-[5-trifluoromethyl-7-(3,4,5-trifluoro-phenyl)-1H-benzoimidazol-2-yl]-piperazin-1-yl}-5-trifluoromethyl-pyridin-3-yl)-methanol
CID 11512668
S)-(6-((R)-3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)-5-(trifluoromethyl)pyridin-3-yl)phenylmethanol
CID 11643221
[3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]phenyl]methanol
CID 21985074
1-[3-[7-[5-(Hydroxymethyl)pyridin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44547307
1-[3-[7-[4-(2-Hydroxyethyl)phenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44547594
1-[3-[7-[5-(2-Hydroxyethyl)pyridin-2-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 68161700
[4-[6-amino-5-(6-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]phenyl]methanol;2,2,2-trifluoroacetic acid
CID 44529230
(R)-N-(4-(2-(2-hydroxy-2-(pyridin-3-yl)ethylamino)ethyl)phenyl)-3-(1-methyl-1H-benzo[d]imidazol-2-yl)propanamide
CID 46881753
N-[6-[3-(hydroxymethyl)phenyl]-3-[3-(trifluoromethyl)phenyl]imidazo[1,2-a]pyridin-8-yl]acetamide
CID 49790220
2-[4-phenyl-1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]ethanol
CID 137641132
pyridin-3-yl-[1-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperidin-4-yl]methanol
CID 137653184

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol (CID 25070745) is 3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is OCCCNc1nc2cc(C(F)(F)F)ccc2n2c(-c3cccc(CO)c3)cnc12.
What is the InChIKey of 3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
The InChIKey is RCDFVKJPYCVRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2/c22-21(23,24)15-5-6-17-16(10-15)27-19(25-7-2-8-29)20-26-11-18(28(17)20)14-4-1-3-13(9-14)12-30/h1,3-6,9-11,29-30H,2,7-8,12H2,(H,25,27).
What are the key properties of 3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol?
3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol has a molecular weight of 416.40 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-(hydroxymethyl)phenyl]-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol is sourced from PubChem (CID 25070745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).