N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide

C22H26F2N4O2 — CID 7192461

IUPACN'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N2CCCC2)cc1
InChIInChI=1S/C22H26F2N4O2/c1-27(2)17-8-5-15(6-9-17)20(28-11-3-4-12-28)14-25-21(29)22(30)26-19-13-16(23)7-10-18(19)24/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,25,29)(H,26,30)/t20-/m1/s1
InChIKeyGMPOEHYYXVFDAT-HXUWFJFHSA-N
MW416.47 g/mol
LogP2.92
Rot. Bonds6

About N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide

N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide (PubChem CID 7192461) has the molecular formula C22H26F2N4O2 and a molecular weight of 416.47 g/mol. Its IUPAC name is N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
PubChem CID7192461
Molecular FormulaC22H26F2N4O2
Molecular Weight416.47 g/mol
Exact Mass416.20
IUPAC NameN'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
SMILESCN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N2CCCC2)cc1
InChIInChI=1S/C22H26F2N4O2/c1-27(2)17-8-5-15(6-9-17)20(28-11-3-4-12-28)14-25-21(29)22(30)26-19-13-16(23)7-10-18(19)24/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,25,29)(H,26,30)/t20-/m1/s1
InChIKeyGMPOEHYYXVFDAT-HXUWFJFHSA-N
XLogP2.92
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.92
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'-(3-chloro-4-fluorophenyl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398259
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(2,4-dimethylphenyl)oxamide
CID 18583611
1-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-3-(4-fluorophenyl)urea
CID 43956378
N-[2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N'-(2,3-dimethylphenyl)oxamide
CID 18583606
N'-(3-acetamidophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398247
N'-(2,5-difluorophenyl)-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 30577854
N-[2-[4-(dimethylamino)phenyl]-2-piperidin-1-ylethyl]-3-fluorobenzamide
CID 112506893
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'-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-(3-methylbutyl)oxamide
CID 7639439
N'-(1,3-benzodioxol-5-yl)-N-[(2R)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 7192437
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-2,6-difluorobenzamide
CID 7496297

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
The IUPAC name of N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide (CID 7192461) is N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide.
What is the SMILES notation for N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
The canonical SMILES for N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide is CN(C)c1ccc([C@@H](CNC(=O)C(=O)Nc2cc(F)ccc2F)N2CCCC2)cc1.
What is the InChIKey of N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
The InChIKey is GMPOEHYYXVFDAT-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26F2N4O2/c1-27(2)17-8-5-15(6-9-17)20(28-11-3-4-12-28)14-25-21(29)22(30)26-19-13-16(23)7-10-18(19)24/h5-10,13,20H,3-4,11-12,14H2,1-2H3,(H,25,29)(H,26,30)/t20-/m1/s1.
What are the key properties of N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide?
N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide has a molecular weight of 416.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-difluorophenyl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide is sourced from PubChem (CID 7192461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).