N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

C22H24F3N3O4 — CID 30835239

IUPACN-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESCc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)N2CCOCC2)cc1
InChIInChI=1S/C22H24F3N3O4/c1-15-2-4-16(5-3-15)19(28-10-12-31-13-11-28)14-26-20(29)21(30)27-17-6-8-18(9-7-17)32-22(23,24)25/h2-9,19H,10-14H2,1H3,(H,26,29)(H,27,30)/t19-/m1/s1
InChIKeyMPNRYBDHYYJZMZ-LJQANCHMSA-N
MW451.45 g/mol
LogP3.02
Rot. Bonds6

About N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide

N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (PubChem CID 30835239) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.

Molecular Properties

Compound NameN-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
PubChem CID30835239
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC NameN-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
SMILESCc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)N2CCOCC2)cc1
InChIInChI=1S/C22H24F3N3O4/c1-15-2-4-16(5-3-15)19(28-10-12-31-13-11-28)14-26-20(29)21(30)27-17-6-8-18(9-7-17)32-22(23,24)25/h2-9,19H,10-14H2,1H3,(H,26,29)(H,27,30)/t19-/m1/s1
InChIKeyMPNRYBDHYYJZMZ-LJQANCHMSA-N
XLogP3.02
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835218
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-4-(trifluoromethoxy)benzamide
CID 43003559
N-[(4-methylphenyl)methyl]-N'-[(2R)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835185
methyl 4-[[2-[[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]amino]-2-oxoacetyl]amino]benzoate
CID 16813627
N-(2-morpholin-4-yl-2-phenylethyl)-4-(trifluoromethoxy)benzamide
CID 46578547
N-[(2R)-2-(4-fluorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-N'-(4-methylphenyl)oxamide
CID 30632006
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 47040388
N'-(4-acetamidophenyl)-N-[2-(4-methylphenyl)-2-(4-methylpiperazin-1-yl)ethyl]oxamide
CID 18578378
N-[(2S)-2-(1-methylpyrrol-2-yl)-2-pyrrolidin-1-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 42264288
N'-(4-chlorophenyl)-N-[2-[4-(dimethylamino)phenyl]-2-morpholin-4-ylethyl]oxamide
CID 18583635
N'-(4-aminophenyl)-N-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 166237377
N-benzyl-N'-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxamide
CID 30835176

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The IUPAC name of N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide (CID 30835239) is N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide.
What is the SMILES notation for N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The canonical SMILES for N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is Cc1ccc([C@@H](CNC(=O)C(=O)Nc2ccc(OC(F)(F)F)cc2)N2CCOCC2)cc1.
What is the InChIKey of N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
The InChIKey is MPNRYBDHYYJZMZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-15-2-4-16(5-3-15)19(28-10-12-31-13-11-28)14-26-20(29)21(30)27-17-6-8-18(9-7-17)32-22(23,24)25/h2-9,19H,10-14H2,1H3,(H,26,29)(H,27,30)/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide?
N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide has a molecular weight of 451.45 g/mol, XLogP of 3.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(4-methylphenyl)-2-morpholin-4-ylethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide is sourced from PubChem (CID 30835239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).