N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide

C21H23ClF3N3O2 — CID 166201588

IUPACN-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide
SMILESCc1ccc(Cl)cc1CNC(=O)C(=O)NCC(c1cccc(C(F)(F)F)c1)N(C)C
InChIInChI=1S/C21H23ClF3N3O2/c1-13-7-8-17(22)10-15(13)11-26-19(29)20(30)27-12-18(28(2)3)14-5-4-6-16(9-14)21(23,24)25/h4-10,18H,11-12H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyBJBLRKWYRJEEPT-UHFFFAOYSA-N
MW441.88 g/mol
LogP3.70
Rot. Bonds6

About N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide

N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide (PubChem CID 166201588) has the molecular formula C21H23ClF3N3O2 and a molecular weight of 441.88 g/mol. Its IUPAC name is N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide
PubChem CID166201588
Molecular FormulaC21H23ClF3N3O2
Molecular Weight441.88 g/mol
Exact Mass441.14
IUPAC NameN-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide
SMILESCc1ccc(Cl)cc1CNC(=O)C(=O)NCC(c1cccc(C(F)(F)F)c1)N(C)C
InChIInChI=1S/C21H23ClF3N3O2/c1-13-7-8-17(22)10-15(13)11-26-19(29)20(30)27-12-18(28(2)3)14-5-4-6-16(9-14)21(23,24)25/h4-10,18H,11-12H2,1-3H3,(H,26,29)(H,27,30)
InChIKeyBJBLRKWYRJEEPT-UHFFFAOYSA-N
XLogP3.70
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 53.70
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'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]-N-[(2,6-dimethylphenyl)methyl]oxamide
CID 166201585
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CID 34964617
5-chloro-2-methyl-N-[1-[3-(trifluoromethyl)phenyl]ethyl]aniline
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3-tert-butyl-N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 110623949
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CID 119056801
5-chloro-2-fluoro-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]benzamide
CID 25444134
N-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-2-[3-(trifluoromethyl)anilino]acetamide
CID 56538872
1-(5-chloro-2-methylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 114966354
2-(2-chlorophenyl)-N-[1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 42907102
5-chloro-N-[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]pyridine-2-carboxamide
CID 111434796
2-(2,5-dichlorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 65317239
2-chloro-N-methyl-N-[2,2,2-trifluoro-1-[3-(trifluoromethyl)phenyl]ethyl]acetamide
CID 166414663

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide?
The IUPAC name of N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide (CID 166201588) is N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide.
What is the SMILES notation for N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide?
The canonical SMILES for N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide is Cc1ccc(Cl)cc1CNC(=O)C(=O)NCC(c1cccc(C(F)(F)F)c1)N(C)C.
What is the InChIKey of N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide?
The InChIKey is BJBLRKWYRJEEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N3O2/c1-13-7-8-17(22)10-15(13)11-26-19(29)20(30)27-12-18(28(2)3)14-5-4-6-16(9-14)21(23,24)25/h4-10,18H,11-12H2,1-3H3,(H,26,29)(H,27,30).
What are the key properties of N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide?
N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide has a molecular weight of 441.88 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-methylphenyl)methyl]-N'-[2-(dimethylamino)-2-[3-(trifluoromethyl)phenyl]ethyl]oxamide is sourced from PubChem (CID 166201588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).