N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide

C28H30FN3O4 — CID 3220057

IUPACN'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CN(C(=O)C(=O)Nc2ccccc2F)C(C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H30FN3O4/c1-28(2,3)31-25(33)24(20-10-6-5-7-11-20)32(18-19-14-16-21(36-4)17-15-19)27(35)26(34)30-23-13-9-8-12-22(23)29/h5-17,24H,18H2,1-4H3,(H,30,34)(H,31,33)
InChIKeyJXONFLMSACYZBN-UHFFFAOYSA-N
MW491.56 g/mol
LogP4.46
Rot. Bonds7

About N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide

N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide (PubChem CID 3220057) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide
PubChem CID3220057
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC NameN'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide
SMILESCOc1ccc(CN(C(=O)C(=O)Nc2ccccc2F)C(C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H30FN3O4/c1-28(2,3)31-25(33)24(20-10-6-5-7-11-20)32(18-19-14-16-21(36-4)17-15-19)27(35)26(34)30-23-13-9-8-12-22(23)29/h5-17,24H,18H2,1-4H3,(H,30,34)(H,31,33)
InChIKeyJXONFLMSACYZBN-UHFFFAOYSA-N
XLogP4.46
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[(2-fluorophenyl)methyl-[2-(4-methoxyphenyl)acetyl]amino]propanamide
CID 133145749
1-(2-fluorophenyl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 3548825
2-(N-benzyl-4-methoxyanilino)-N-[(2-fluorophenyl)carbamoyl]acetamide
CID 16610917
(2R)-N-tert-butyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125050852
2-[acetyl(benzyl)amino]-N-[2-(4-methoxyphenyl)ethyl]-2-phenylacetamide
CID 133237038
N'-[2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide
CID 3220033
N'-[(1S)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-cyclohexyl-N'-(pyridin-3-ylmethyl)oxamide
CID 25413039
methyl 2-[bis[(4-methoxyphenyl)methyl]amino]-2-phenylacetate
CID 118272342
N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(2-methylphenyl)acetyl]amino]propanamide
CID 132704907
N-tert-butyl-2-[(4-methoxyphenyl)methyl-(3-phenylsulfanylpropanoyl)amino]butanamide
CID 132612002
3-(2-fluorophenyl)-1-[(2S)-1-(4-methoxyphenyl)propan-2-yl]-1-methylurea
CID 52505851
N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methoxyphenyl)methyl-(2-phenylacetyl)amino]-2-phenylacetamide
CID 133238791

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide?
The IUPAC name of N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide (CID 3220057) is N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide?
The canonical SMILES for N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide is COc1ccc(CN(C(=O)C(=O)Nc2ccccc2F)C(C(=O)NC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide?
The InChIKey is JXONFLMSACYZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O4/c1-28(2,3)31-25(33)24(20-10-6-5-7-11-20)32(18-19-14-16-21(36-4)17-15-19)27(35)26(34)30-23-13-9-8-12-22(23)29/h5-17,24H,18H2,1-4H3,(H,30,34)(H,31,33).
What are the key properties of N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide?
N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide has a molecular weight of 491.56 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-2-oxo-1-phenylethyl]-N-(2-fluorophenyl)-N'-[(4-methoxyphenyl)methyl]oxamide is sourced from PubChem (CID 3220057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).