N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide

C22H22F3N3O4 — CID 90534935

IUPACN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1N1CCCC1=O
InChIInChI=1S/C22H22F3N3O4/c1-13-4-9-16(11-17(13)28-10-2-3-19(28)30)27-21(32)20(31)26-12-18(29)14-5-7-15(8-6-14)22(23,24)25/h4-9,11,18,29H,2-3,10,12H2,1H3,(H,26,31)(H,27,32)
InChIKeyCMEJFWRUXPCEFJ-UHFFFAOYSA-N
MW449.43 g/mol
LogP2.93
Rot. Bonds5

About N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide

N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide (PubChem CID 90534935) has the molecular formula C22H22F3N3O4 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide.

Molecular Properties

Compound NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
PubChem CID90534935
Molecular FormulaC22H22F3N3O4
Molecular Weight449.43 g/mol
Exact Mass449.16
IUPAC NameN-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
SMILESCc1ccc(NC(=O)C(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1N1CCCC1=O
InChIInChI=1S/C22H22F3N3O4/c1-13-4-9-16(11-17(13)28-10-2-3-19(28)30)27-21(32)20(31)26-12-18(29)14-5-7-15(8-6-14)22(23,24)25/h4-9,11,18,29H,2-3,10,12H2,1H3,(H,26,31)(H,27,32)
InChIKeyCMEJFWRUXPCEFJ-UHFFFAOYSA-N
XLogP2.93
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]-4-(trifluoromethyl)benzamide
CID 7687806
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 90535296
N-[3-(furan-3-yl)-3-hydroxypropyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 121132968
N'-(4-acetamidophenyl)-N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]oxamide
CID 90534917
N-(3,4-dimethylphenyl)-N'-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 30680052
N-(3-fluorophenyl)-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 30679517
N'-(3-fluoro-4-methylphenyl)-N-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 30680066
N-[2-(5-chlorothiophen-2-yl)-2-methoxyethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 121180370
N-[(2-chlorophenyl)methyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584450
N'-[3-methyl-4-(2-oxopyrrolidin-1-yl)phenyl]-N-propyloxamide
CID 30679260
N'-(2,5-difluorophenyl)-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide
CID 18584453
N-(3-fluorophenyl)-N'-[4-methyl-3-(2-oxopiperidin-1-yl)phenyl]oxamide
CID 30680044

Frequently Asked Questions

What is the IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The IUPAC name of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide (CID 90534935) is N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide.
What is the SMILES notation for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The canonical SMILES for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide is Cc1ccc(NC(=O)C(=O)NCC(O)c2ccc(C(F)(F)F)cc2)cc1N1CCCC1=O.
What is the InChIKey of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
The InChIKey is CMEJFWRUXPCEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4/c1-13-4-9-16(11-17(13)28-10-2-3-19(28)30)27-21(32)20(31)26-12-18(29)14-5-7-15(8-6-14)22(23,24)25/h4-9,11,18,29H,2-3,10,12H2,1H3,(H,26,31)(H,27,32).
What are the key properties of N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide?
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide has a molecular weight of 449.43 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]oxamide is sourced from PubChem (CID 90534935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).