N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide

C22H26ClFN4O2 — CID 41398259

IUPACN'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)N2CCCC2)cc1
InChIInChI=1S/C22H26ClFN4O2/c1-27(2)17-8-5-15(6-9-17)20(28-11-3-4-12-28)14-25-21(29)22(30)26-16-7-10-19(24)18(23)13-16/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyMDXQEJBNXBXPRT-FQEVSTJZSA-N
MW432.93 g/mol
LogP3.44
Rot. Bonds6

About N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide

N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide (PubChem CID 41398259) has the molecular formula C22H26ClFN4O2 and a molecular weight of 432.93 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
PubChem CID41398259
Molecular FormulaC22H26ClFN4O2
Molecular Weight432.93 g/mol
Exact Mass432.17
IUPAC NameN'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)N2CCCC2)cc1
InChIInChI=1S/C22H26ClFN4O2/c1-27(2)17-8-5-15(6-9-17)20(28-11-3-4-12-28)14-25-21(29)22(30)26-16-7-10-19(24)18(23)13-16/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,25,29)(H,26,30)/t20-/m0/s1
InChIKeyMDXQEJBNXBXPRT-FQEVSTJZSA-N
XLogP3.44
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(4-chloro-3-fluorophenyl)-N-[2-(4-chlorophenyl)-2-pyrrolidin-1-ylethyl]oxamide
CID 46199765
N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 7192461
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]oxamide
CID 97106034
N'-(3-acetamidophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398247
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 7192437
N'-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 18583635
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 18583594
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(4-methoxyphenyl)oxamide
CID 7192257
N'-(3-chloro-4-fluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948045
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948047
N'-(3-chlorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30642833
N-[(2R)-2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]-N'-(3-fluoro-4-methylphenyl)oxamide
CID 7192732

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide (CID 41398259) is N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide.
What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide is CN(C)c1ccc([C@H](CNC(=O)C(=O)Nc2ccc(F)c(Cl)c2)N2CCCC2)cc1.
What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
The InChIKey is MDXQEJBNXBXPRT-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26ClFN4O2/c1-27(2)17-8-5-15(6-9-17)20(28-11-3-4-12-28)14-25-21(29)22(30)26-16-7-10-19(24)18(23)13-16/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,25,29)(H,26,30)/t20-/m0/s1.
What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide has a molecular weight of 432.93 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide is sourced from PubChem (CID 41398259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).