2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid

C22H20F3N3O4 — CID 70119847

IUPAC2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COc1ccccc1)N1CCc2[nH]cnc2C1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N3O2.C2HF3O2/c24-18(13-25-16-9-5-2-6-10-16)23-12-11-17-19(22-14-21-17)20(23)15-7-3-1-4-8-15;3-2(4,5)1(6)7/h1-10,14,20H,11-13H2,(H,21,22);(H,6,7)
InChIKeyIZJMTIKNALGGGK-UHFFFAOYSA-N
MW447.41 g/mol
LogP3.60
Rot. Bonds4

About 2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid

2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 70119847) has the molecular formula C22H20F3N3O4 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID70119847
Molecular FormulaC22H20F3N3O4
Molecular Weight447.41 g/mol
Exact Mass447.14
IUPAC Name2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESO=C(COc1ccccc1)N1CCc2[nH]cnc2C1c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H19N3O2.C2HF3O2/c24-18(13-25-16-9-5-2-6-10-16)23-12-11-17-19(22-14-21-17)20(23)15-7-3-1-4-8-15;3-2(4,5)1(6)7/h1-10,14,20H,11-13H2,(H,21,22);(H,6,7)
InChIKeyIZJMTIKNALGGGK-UHFFFAOYSA-N
XLogP3.60
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.41
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate;2,2,2-trifluoroacetic acid
CID 70118290
cyclopentyl 4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 70119630
N-cyclopentyl-4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxamide
CID 138007076
2-(benzotriazol-1-yl)-1-(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 166324481
tert-butyl 4-[4-(trifluoromethyl)phenyl]-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carboxylate
CID 57326111
(1-oxidopyridin-1-ium-3-yl)-(4-pyridin-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 154885800
2-morpholin-4-yl-1-(4-pyridin-3-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 138012291
2-(3-fluorophenyl)-1-(4-pyridin-4-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone
CID 53145378
4-methoxy-N,2,3,6-tetramethyl-N-[2-[2-oxo-2-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethoxy]ethyl]benzenesulfonamide
CID 87654446
methyl (2R)-2-[[(4S)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbonyl]amino]-3-phenylpropanoate
CID 51837584
4-phenyl-N-propan-2-yl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridine-5-carbothioamide
CID 4111938
1-[(4R)-4-(4-methoxyphenyl)-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]-2-quinolin-8-ylethanone
CID 92614221

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid (CID 70119847) is 2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid is O=C(COc1ccccc1)N1CCc2[nH]cnc2C1c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is IZJMTIKNALGGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O2.C2HF3O2/c24-18(13-25-16-9-5-2-6-10-16)23-12-11-17-19(22-14-21-17)20(23)15-7-3-1-4-8-15;3-2(4,5)1(6)7/h1-10,14,20H,11-13H2,(H,21,22);(H,6,7).
What are the key properties of 2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid?
2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 447.41 g/mol, XLogP of 3.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-(4-phenyl-1,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70119847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).