4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one

C23H22ClF2N3O — CID 58228399

IUPAC4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one
SMILESO=C(CCC(c1cccnc1Cl)N1CCC(F)(F)CC1)c1cccc2ncccc12
InChIInChI=1S/C23H22ClF2N3O/c24-22-18(6-3-13-28-22)20(29-14-10-23(25,26)11-15-29)8-9-21(30)17-4-1-7-19-16(17)5-2-12-27-19/h1-7,12-13,20H,8-11,14-15H2
InChIKeyGHNIHLXEVORERE-UHFFFAOYSA-N
MW429.90 g/mol
LogP5.72
Rot. Bonds6

About 4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one

4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one (PubChem CID 58228399) has the molecular formula C23H22ClF2N3O and a molecular weight of 429.90 g/mol. Its IUPAC name is 4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one.

Molecular Properties

Compound Name4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one
PubChem CID58228399
Molecular FormulaC23H22ClF2N3O
Molecular Weight429.90 g/mol
Exact Mass429.14
IUPAC Name4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one
SMILESO=C(CCC(c1cccnc1Cl)N1CCC(F)(F)CC1)c1cccc2ncccc12
InChIInChI=1S/C23H22ClF2N3O/c24-22-18(6-3-13-28-22)20(29-14-10-23(25,26)11-15-29)8-9-21(30)17-4-1-7-19-16(17)5-2-12-27-19/h1-7,12-13,20H,8-11,14-15H2
InChIKeyGHNIHLXEVORERE-UHFFFAOYSA-N
XLogP5.72
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one with MolForge

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Related Compounds

5-amino-1-quinolin-5-ylhexan-1-one
CID 116610193
N-[2-(2-cyclobutyl-1,3-thiazol-5-yl)-2-(4,4-difluoroazepan-1-yl)ethyl]quinoline-5-carboxamide
CID 134404918
N-[2-(3,3-difluoropyrrolidin-1-yl)-2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]quinoline-5-carboxamide
CID 58227962
1-quinolin-5-ylhexan-1-one
CID 115789824
3,3,3-trifluoro-1-quinolin-5-ylpropan-1-one
CID 81220780
2-tert-butylsulfanyl-1-quinolin-5-ylethanone
CID 81220116
1-quinolin-5-yl-3-thiophen-3-ylpropan-1-one
CID 105099902
1-quinolin-5-ylbut-3-yn-1-one
CID 105076404
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-[trimethyl(oxo)-λ6-sulfanyl]pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 162557905
6-chloro-N-[2-[2-(diethylamino)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)ethyl]quinoline-5-carboxamide
CID 143883953
(1-phenylcyclopropyl)-quinolin-5-ylmethanone
CID 81197158
(1-aminocyclohexyl)-quinolin-5-ylmethanone
CID 116550567

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one?
The IUPAC name of 4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one (CID 58228399) is 4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one.
What is the SMILES notation for 4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one?
The canonical SMILES for 4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one is O=C(CCC(c1cccnc1Cl)N1CCC(F)(F)CC1)c1cccc2ncccc12.
What is the InChIKey of 4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one?
The InChIKey is GHNIHLXEVORERE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF2N3O/c24-22-18(6-3-13-28-22)20(29-14-10-23(25,26)11-15-29)8-9-21(30)17-4-1-7-19-16(17)5-2-12-27-19/h1-7,12-13,20H,8-11,14-15H2.
What are the key properties of 4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one?
4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one has a molecular weight of 429.90 g/mol, XLogP of 5.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-3-pyridinyl)-4-(4,4-difluoropiperidin-1-yl)-1-quinolin-5-ylbutan-1-one is sourced from PubChem (CID 58228399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).