(4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid

C24H19F5N6O4 — CID 118496918

IUPAC(4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2ncc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N6O2.C2HF3O2/c23-22(24)9-12-29(20(31)16-6-2-4-8-18(16)30-26-10-11-27-30)14-19(22)32-21-25-13-15-5-1-3-7-17(15)28-21;3-2(4,5)1(6)7/h1-8,10-11,13,19H,9,12,14H2;(H,6,7)
InChIKeyRQPBRPUWIMJDIW-UHFFFAOYSA-N
MW550.44 g/mol
LogP3.77
Rot. Bonds4

About (4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid

(4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 118496918) has the molecular formula C24H19F5N6O4 and a molecular weight of 550.44 g/mol. Its IUPAC name is (4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid
PubChem CID118496918
Molecular FormulaC24H19F5N6O4
Molecular Weight550.44 g/mol
Exact Mass550.14
IUPAC Name(4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2ncc3ccccc3n2)C1
InChIInChI=1S/C22H18F2N6O2.C2HF3O2/c23-22(24)9-12-29(20(31)16-6-2-4-8-18(16)30-26-10-11-27-30)14-19(22)32-21-25-13-15-5-1-3-7-17(15)28-21;3-2(4,5)1(6)7/h1-8,10-11,13,19H,9,12,14H2;(H,6,7)
InChIKeyRQPBRPUWIMJDIW-UHFFFAOYSA-N
XLogP3.77
TPSA123.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-(2-imidazol-1-ylphenyl)methanone;2,2,2-trifluoroacetic acid
CID 118496903
(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
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(6-pyrazol-1-yl-2-pyridinyl)methanone;2,2,2-trifluoroacetic acid
CID 118496768
[(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)-[2-(5-methyltetrazol-2-yl)phenyl]methanone
CID 123277861
(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
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-quinolin-5-ylmethanone
CID 134134612
(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
(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)-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)methanone;2,2,2-trifluoroacetic acid
CID 144671458
[(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
[2-(triazol-2-yl)phenyl]-[(3R)-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone
CID 134503624

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid (CID 118496918) is (4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1-n1nccn1)N1CCC(F)(F)C(Oc2ncc3ccccc3n2)C1.
What is the InChIKey of (4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is RQPBRPUWIMJDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O2.C2HF3O2/c23-22(24)9-12-29(20(31)16-6-2-4-8-18(16)30-26-10-11-27-30)14-19(22)32-21-25-13-15-5-1-3-7-17(15)28-21;3-2(4,5)1(6)7/h1-8,10-11,13,19H,9,12,14H2;(H,6,7).
What are the key properties of (4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid?
(4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 550.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-quinazolin-2-yloxypiperidin-1-yl)-[2-(triazol-2-yl)phenyl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118496918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).