(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid

C26H21F5N4O4 — CID 118496903

IUPAC(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1-n1ccnc1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C24H20F2N4O2.C2HF3O2/c25-24(26)11-13-29(23(31)18-6-2-4-8-20(18)30-14-12-27-16-30)15-21(24)32-22-10-9-17-5-1-3-7-19(17)28-22;3-2(4,5)1(6)7/h1-10,12,14,16,21H,11,13,15H2;(H,6,7)
InChIKeyGGEVIUQVLMVJLX-UHFFFAOYSA-N
MW548.47 g/mol
LogP4.98
Rot. Bonds4

About (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 118496903) has the molecular formula C26H21F5N4O4 and a molecular weight of 548.47 g/mol. Its IUPAC name is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID118496903
Molecular FormulaC26H21F5N4O4
Molecular Weight548.47 g/mol
Exact Mass548.15
IUPAC Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1-n1ccnc1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1
InChIInChI=1S/C24H20F2N4O2.C2HF3O2/c25-24(26)11-13-29(23(31)18-6-2-4-8-20(18)30-14-12-27-16-30)15-21(24)32-22-10-9-17-5-1-3-7-19(17)28-22;3-2(4,5)1(6)7/h1-10,12,14,16,21H,11,13,15H2;(H,6,7)
InChIKeyGGEVIUQVLMVJLX-UHFFFAOYSA-N
XLogP4.98
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.47
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-([1,2,4]triazolo[1,5-a]pyridin-8-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496771
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(5-methyltetrazol-2-yl)phenyl]methanone
CID 123277861
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 118496768
(2,2-difluoro-1,3-benzodioxol-4-yl)-(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)methanone;ethane;formaldehyde;2,2,2-trifluoroacetic acid
CID 144671449
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 134139865
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-imidazo[2,1-b][1,3]thiazol-6-ylmethanone;2,2,2-trifluoroacetic acid
CID 118496931
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(3H-imidazo[4,5-c]pyridin-6-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496920
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-quinolin-5-ylmethanone
CID 134134612
(4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 118496918
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methylsulfanyl-1H-benzimidazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496804
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 118496909
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[5-fluoro-2-(1,3-thiazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid
CID 118496907

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid (CID 118496903) is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1-n1ccnc1)N1CCC(F)(F)C(Oc2ccc3ccccc3n2)C1.
What is the InChIKey of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is GGEVIUQVLMVJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N4O2.C2HF3O2/c25-24(26)11-13-29(23(31)18-6-2-4-8-20(18)30-14-12-27-16-30)15-21(24)32-22-10-9-17-5-1-3-7-19(17)28-22;3-2(4,5)1(6)7/h1-10,12,14,16,21H,11,13,15H2;(H,6,7).
What are the key properties of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid?
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 548.47 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118496903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).