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

C22H21F2N3O2 — CID 41454579

IUPACN'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide
SMILESCN(C)[C@H](CNC(=O)C(=O)Nc1cc(F)ccc1F)c1cccc2ccccc12
InChIInChI=1S/C22H21F2N3O2/c1-27(2)20(17-9-5-7-14-6-3-4-8-16(14)17)13-25-21(28)22(29)26-19-12-15(23)10-11-18(19)24/h3-12,20H,13H2,1-2H3,(H,25,28)(H,26,29)/t20-/m1/s1
InChIKeyMTBYYLWOAAMWKN-HXUWFJFHSA-N
MW397.43 g/mol
LogP3.48
Rot. Bonds5

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

N'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide (PubChem CID 41454579) has the molecular formula C22H21F2N3O2 and a molecular weight of 397.43 g/mol. Its IUPAC name is N'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide.

Molecular Properties

Compound NameN'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide
PubChem CID41454579
Molecular FormulaC22H21F2N3O2
Molecular Weight397.43 g/mol
Exact Mass397.16
IUPAC NameN'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide
SMILESCN(C)[C@H](CNC(=O)C(=O)Nc1cc(F)ccc1F)c1cccc2ccccc12
InChIInChI=1S/C22H21F2N3O2/c1-27(2)20(17-9-5-7-14-6-3-4-8-16(14)17)13-25-21(28)22(29)26-19-12-15(23)10-11-18(19)24/h3-12,20H,13H2,1-2H3,(H,25,28)(H,26,29)/t20-/m1/s1
InChIKeyMTBYYLWOAAMWKN-HXUWFJFHSA-N
XLogP3.48
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-chlorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide
CID 41454514
N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(4-fluoro-3-nitrophenyl)oxamide
CID 41454568
N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(2-nitrophenyl)oxamide
CID 41454643
N'-(2,5-dimethoxyphenyl)-N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide
CID 41454488
N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-N'-(1,3-thiazol-2-yl)oxamide
CID 41454681
N-[(2R)-2-(dimethylamino)-2-naphthalen-1-ylethyl]naphthalene-1-carboxamide
CID 8701456
N-[2-(dimethylamino)-2-(1-methylindol-3-yl)ethyl]-N'-(3-fluorophenyl)oxamide
CID 90490965
N-(2,5-difluorophenyl)-N'-(1-phenylethyl)oxamide
CID 44998519
N-[(2S)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(2-fluorophenyl)oxamide
CID 7639329
N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]-4-(trifluoromethyl)benzamide
CID 8701479
N'-(2,5-difluorophenyl)-N-(2-hydroxy-2-thiophen-2-ylethyl)oxamide
CID 90500143
N'-(2,5-difluorophenyl)-N-(3-hydroxybutyl)oxamide
CID 111337517

Frequently Asked Questions

What is the IUPAC name of N'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide?
The IUPAC name of N'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide (CID 41454579) is N'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide.
What is the SMILES notation for N'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide?
The canonical SMILES for N'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide is CN(C)[C@H](CNC(=O)C(=O)Nc1cc(F)ccc1F)c1cccc2ccccc12.
What is the InChIKey of N'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide?
The InChIKey is MTBYYLWOAAMWKN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H21F2N3O2/c1-27(2)20(17-9-5-7-14-6-3-4-8-16(14)17)13-25-21(28)22(29)26-19-12-15(23)10-11-18(19)24/h3-12,20H,13H2,1-2H3,(H,25,28)(H,26,29)/t20-/m1/s1.
What are the key properties of N'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide?
N'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide has a molecular weight of 397.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2,5-difluorophenyl)-N-[(2S)-2-(dimethylamino)-2-naphthalen-1-ylethyl]oxamide is sourced from PubChem (CID 41454579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).