N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide

C19H20F2N2O3 — CID 159071778

IUPACN-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide
SMILESCn1cc(C(=O)C(=O)NC(C)(C)C)cc1C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O3/c1-19(2,3)22-18(26)17(25)12-9-15(23(4)10-12)16(24)8-11-5-6-13(20)14(21)7-11/h5-7,9-10H,8H2,1-4H3,(H,22,26)
InChIKeyWTLIINPCWJQIFS-UHFFFAOYSA-N
MW362.38 g/mol
LogP2.83
Rot. Bonds5

About N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide

N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide (PubChem CID 159071778) has the molecular formula C19H20F2N2O3 and a molecular weight of 362.38 g/mol. Its IUPAC name is N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide
PubChem CID159071778
Molecular FormulaC19H20F2N2O3
Molecular Weight362.38 g/mol
Exact Mass362.14
IUPAC NameN-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide
SMILESCn1cc(C(=O)C(=O)NC(C)(C)C)cc1C(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C19H20F2N2O3/c1-19(2,3)22-18(26)17(25)12-9-15(23(4)10-12)16(24)8-11-5-6-13(20)14(21)7-11/h5-7,9-10H,8H2,1-4H3,(H,22,26)
InChIKeyWTLIINPCWJQIFS-UHFFFAOYSA-N
XLogP2.83
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-difluorophenyl)-1-(2,5-dimethylpyrazol-3-yl)ethanone
CID 105124609
2-(3,4-difluorophenyl)-1-[4-(3,3-difluoropropylsulfonyl)-1-methylpyrrol-2-yl]ethanone
CID 158705417
1-(tert-butylamino)-3-(3,4-difluorophenyl)propan-2-one
CID 116588965
4-(2-anilino-2-oxoacetyl)-N-(3,4-difluorophenyl)-1-methylpyrrole-2-carboxamide
CID 130408553
1-(3,4-diethylphenyl)-2-(3,4-difluorophenyl)ethanone
CID 115481784
N-(1-chloro-2-methylbutan-2-yl)-2-(3,4-difluorophenyl)acetamide
CID 114303730
1-[(3,4-difluorophenyl)methyl]-4-(2-methylpropanoyl)pyrrole-2-carboxylic acid
CID 59576366
2-(3,4-difluorophenyl)-1-(4-methylsulfonylphenyl)ethanone
CID 115736597
1-(5-amino-1-methylpyrazol-4-yl)-2-(3,4-difluorophenyl)ethanone
CID 82919912
N,N'-bis[(3,4-difluorophenyl)methyl]oxamide
CID 126500404
2-(3,4-difluorophenyl)-N-(1-hydroxy-4,4-dimethylpentan-3-yl)acetamide
CID 106353084
1-(3,4-difluorophenyl)-3-(4-methylphenyl)propan-2-one
CID 82920094

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide?
The IUPAC name of N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide (CID 159071778) is N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide.
What is the SMILES notation for N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide?
The canonical SMILES for N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide is Cn1cc(C(=O)C(=O)NC(C)(C)C)cc1C(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide?
The InChIKey is WTLIINPCWJQIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N2O3/c1-19(2,3)22-18(26)17(25)12-9-15(23(4)10-12)16(24)8-11-5-6-13(20)14(21)7-11/h5-7,9-10H,8H2,1-4H3,(H,22,26).
What are the key properties of N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide?
N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide has a molecular weight of 362.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[5-[2-(3,4-difluorophenyl)acetyl]-1-methylpyrrol-3-yl]-2-oxoacetamide is sourced from PubChem (CID 159071778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).