(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone

C25H22F2N4O2 — CID 77107993

IUPAC(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone
SMILESCn1cc(-c2ccccc2C(=O)N2CCC(F)(F)C(Oc3ccc4ccccc4n3)C2)cn1
InChIInChI=1S/C25H22F2N4O2/c1-30-15-18(14-28-30)19-7-3-4-8-20(19)24(32)31-13-12-25(26,27)22(16-31)33-23-11-10-17-6-2-5-9-21(17)29-23/h2-11,14-15,22H,12-13,16H2,1H3
InChIKeyKQYIYHMJLAONIB-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.56
Rot. Bonds4

About (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone

(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone (PubChem CID 77107993) has the molecular formula C25H22F2N4O2 and a molecular weight of 448.47 g/mol. Its IUPAC name is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone.

Molecular Properties

Compound Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone
PubChem CID77107993
Molecular FormulaC25H22F2N4O2
Molecular Weight448.47 g/mol
Exact Mass448.17
IUPAC Name(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone
SMILESCn1cc(-c2ccccc2C(=O)N2CCC(F)(F)C(Oc3ccc4ccccc4n3)C2)cn1
InChIInChI=1S/C25H22F2N4O2/c1-30-15-18(14-28-30)19-7-3-4-8-20(19)24(32)31-13-12-25(26,27)22(16-31)33-23-11-10-17-6-2-5-9-21(17)29-23/h2-11,14-15,22H,12-13,16H2,1H3
InChIKeyKQYIYHMJLAONIB-UHFFFAOYSA-N
XLogP4.56
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone with MolForge

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Related Compounds

2-{4-[4-Pyridin-4-YL-1-(2,2,2-trifluoro-ethyl)-1H-pyrazol-3-YL]-phenoxymethyl}-quinoline
CID 11648276
Jsm-10292
CID 25019714
1-{4-methyl-3-[2-methyl-4-(2-methyl-2H-pyrazol-3-yl)-quinolin-8-yloxymethyl]-pyridin-2-ylmethyl}-3-trifluoromethyl-1H-pyridin-2-one
CID 44191040
[(2R,5R)-5-isoquinolin-1-yloxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 45259003
[(2S,3R)-3-(isoquinolin-1-yloxymethyl)-2-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 45259004
3-(2-Quinolin-4-yl-2H-pyrazol-3-yl)-1-[4-(2,2,2-trifluoro-ethoxy)-phenyl]-1H-pyridazin-4-one
CID 46209520
[(2R,5R)-5-(8-fluoroquinolin-4-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212134
[(2R,5R)-5-(4-methoxyisoquinolin-1-yl)oxy-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 46212296
[(2R,5R)-2-methyl-5-[4-(trifluoromethyl)pyridin-2-yl]oxypiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86291876
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
CID 90298426
[(3S)-4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl]-(1H-indol-4-yl)methanone
CID 90298431
1-Methyl-5-(1-Methyl-3-{[4-(Quinolin-2-Yl)phenoxy]methyl}-1h-Pyrazol-4-Yl)pyridin-2(1h)-One
CID 66555959

Frequently Asked Questions

What is the IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone?
The IUPAC name of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone (CID 77107993) is (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone.
What is the SMILES notation for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone?
The canonical SMILES for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone is Cn1cc(-c2ccccc2C(=O)N2CCC(F)(F)C(Oc3ccc4ccccc4n3)C2)cn1.
What is the InChIKey of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone?
The InChIKey is KQYIYHMJLAONIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O2/c1-30-15-18(14-28-30)19-7-3-4-8-20(19)24(32)31-13-12-25(26,27)22(16-31)33-23-11-10-17-6-2-5-9-21(17)29-23/h2-11,14-15,22H,12-13,16H2,1H3.
What are the key properties of (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone?
(4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone has a molecular weight of 448.47 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-difluoro-3-quinolin-2-yloxypiperidin-1-yl)-[2-(1-methylpyrazol-4-yl)phenyl]methanone is sourced from PubChem (CID 77107993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).