2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline

C32H45F2N5O4 — CID 167446042

IUPAC2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline
SMILESCC(C)(C)C.CC(C=O)NC(=O)c1ccc(F)cc1F.CN(C)CC(=O)N1CC(C=O)CC1C#N.CNc1ccccc1
InChIInChI=1S/C10H9F2NO2.C10H15N3O2.C7H9N.C5H12/c1-6(5-14)13-10(15)8-3-2-7(11)4-9(8)12;1-12(2)6-10(15)13-5-8(7-14)3-9(13)4-11;1-8-7-5-3-2-4-6-7;1-5(2,3)4/h2-6H,1H3,(H,13,15);7-9H,3,5-6H2,1-2H3;2-6,8H,1H3;1-4H3
InChIKeyRTABGOQIRWTFOE-UHFFFAOYSA-N
MW601.74 g/mol
LogP4.55
Rot. Bonds7

About 2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline

2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline (PubChem CID 167446042) has the molecular formula C32H45F2N5O4 and a molecular weight of 601.74 g/mol. Its IUPAC name is 2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline.

Molecular Properties

Compound Name2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline
PubChem CID167446042
Molecular FormulaC32H45F2N5O4
Molecular Weight601.74 g/mol
Exact Mass601.34
IUPAC Name2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline
SMILESCC(C)(C)C.CC(C=O)NC(=O)c1ccc(F)cc1F.CN(C)CC(=O)N1CC(C=O)CC1C#N.CNc1ccccc1
InChIInChI=1S/C10H9F2NO2.C10H15N3O2.C7H9N.C5H12/c1-6(5-14)13-10(15)8-3-2-7(11)4-9(8)12;1-12(2)6-10(15)13-5-8(7-14)3-9(13)4-11;1-8-7-5-3-2-4-6-7;1-5(2,3)4/h2-6H,1H3,(H,13,15);7-9H,3,5-6H2,1-2H3;2-6,8H,1H3;1-4H3
InChIKeyRTABGOQIRWTFOE-UHFFFAOYSA-N
XLogP4.55
TPSA122.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.74
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-cyano-4-formylpyrrolidin-1-yl)-2-oxoethyl]-2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-methylpropanamide
CID 167445894
2-benzyl-3-(2-cyano-4-formylpyrrolidin-1-yl)-3-oxo-N-propan-2-ylpropanamide
CID 168892849
4-formyl-1-[2-(methylamino)acetyl]pyrrolidine-2-carbonitrile
CID 167446415
N'-[2-[2-cyano-4-(phenylcarbamoyl)pyrrolidin-1-yl]-2-oxoethyl]-N-(2-hydroxy-2-methylpropyl)-N'-methylpropanediamide;2-methylpropane
CID 168880647
N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl]-5-phenyl-1H-pyrrole-2-carboxamide
CID 163373573
N-[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-6-fluoro-N-methylnaphthalene-2-carboxamide
CID 167075820
N-[1-(2-cyano-4-formylpyrrolidin-1-yl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 167074912
(5S)-1-[2-[(4-chlorobenzoyl)-methylamino]acetyl]-5-cyano-N-phenylpyrrolidine-3-carboxamide
CID 167075561
2,4-difluoro-N-[(2-methylcyclopropyl)-phenylmethyl]benzamide
CID 86956168
N-[(2R)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2,4-difluorobenzamide
CID 1480088
N-[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]-2,4-difluorobenzamide
CID 1480087
4-cyano-2-fluoro-N-[(1S)-1-phenylethyl]benzamide
CID 7393089

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline?
The IUPAC name of 2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline (CID 167446042) is 2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline.
What is the SMILES notation for 2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline?
The canonical SMILES for 2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline is CC(C)(C)C.CC(C=O)NC(=O)c1ccc(F)cc1F.CN(C)CC(=O)N1CC(C=O)CC1C#N.CNc1ccccc1.
What is the InChIKey of 2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline?
The InChIKey is RTABGOQIRWTFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO2.C10H15N3O2.C7H9N.C5H12/c1-6(5-14)13-10(15)8-3-2-7(11)4-9(8)12;1-12(2)6-10(15)13-5-8(7-14)3-9(13)4-11;1-8-7-5-3-2-4-6-7;1-5(2,3)4/h2-6H,1H3,(H,13,15);7-9H,3,5-6H2,1-2H3;2-6,8H,1H3;1-4H3.
What are the key properties of 2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline?
2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline has a molecular weight of 601.74 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-(1-oxopropan-2-yl)benzamide;1-[2-(dimethylamino)acetyl]-4-formylpyrrolidine-2-carbonitrile;2,2-dimethylpropane;N-methylaniline is sourced from PubChem (CID 167446042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).