N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide

C22H17ClF3N3O2 — CID 139295365

IUPACN-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide
SMILESO=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)C(F)(F)C1
InChIInChI=1S/C22H17ClF3N3O2/c23-13-1-4-15(5-2-13)28-20(30)21(31)29-10-8-18(22(25,26)12-29)16-7-9-27-19-6-3-14(24)11-17(16)19/h1-7,9,11,18H,8,10,12H2,(H,28,30)
InChIKeyHIGHKLARIHEXST-UHFFFAOYSA-N
MW447.84 g/mol
LogP4.62
Rot. Bonds2

About N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide

N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide (PubChem CID 139295365) has the molecular formula C22H17ClF3N3O2 and a molecular weight of 447.84 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide
PubChem CID139295365
Molecular FormulaC22H17ClF3N3O2
Molecular Weight447.84 g/mol
Exact Mass447.10
IUPAC NameN-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide
SMILESO=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)C(F)(F)C1
InChIInChI=1S/C22H17ClF3N3O2/c23-13-1-4-15(5-2-13)28-20(30)21(31)29-10-8-18(22(25,26)12-29)16-7-9-27-19-6-3-14(24)11-17(16)19/h1-7,9,11,18H,8,10,12H2,(H,28,30)
InChIKeyHIGHKLARIHEXST-UHFFFAOYSA-N
XLogP4.62
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.84
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide (CID 139295365) is N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide is O=C(Nc1ccc(Cl)cc1)C(=O)N1CCC(c2ccnc3ccc(F)cc23)C(F)(F)C1.
What is the InChIKey of N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide?
The InChIKey is HIGHKLARIHEXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2/c23-13-1-4-15(5-2-13)28-20(30)21(31)29-10-8-18(22(25,26)12-29)16-7-9-27-19-6-3-14(24)11-17(16)19/h1-7,9,11,18H,8,10,12H2,(H,28,30).
What are the key properties of N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide?
N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide has a molecular weight of 447.84 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[3,3-difluoro-4-(6-fluoroquinolin-4-yl)piperidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 139295365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).