N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide

C22H23F2N3O3 — CID 46467552

IUPACN-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)CCCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H23F2N3O3/c1-13-4-8-16(26-21(29)14-5-6-14)12-19(13)27-20(28)3-2-10-25-22(30)17-9-7-15(23)11-18(17)24/h4,7-9,11-12,14H,2-3,5-6,10H2,1H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyVCTYHVDSOMNTTK-UHFFFAOYSA-N
MW415.44 g/mol
LogP3.77
Rot. Bonds8

About N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide

N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide (PubChem CID 46467552) has the molecular formula C22H23F2N3O3 and a molecular weight of 415.44 g/mol. Its IUPAC name is N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide.

Molecular Properties

Compound NameN-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide
PubChem CID46467552
Molecular FormulaC22H23F2N3O3
Molecular Weight415.44 g/mol
Exact Mass415.17
IUPAC NameN-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)CCCNC(=O)c1ccc(F)cc1F
InChIInChI=1S/C22H23F2N3O3/c1-13-4-8-16(26-21(29)14-5-6-14)12-19(13)27-20(28)3-2-10-25-22(30)17-9-7-15(23)11-18(17)24/h4,7-9,11-12,14H,2-3,5-6,10H2,1H3,(H,25,30)(H,26,29)(H,27,28)
InChIKeyVCTYHVDSOMNTTK-UHFFFAOYSA-N
XLogP3.77
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[4-(4-fluoro-2-methylanilino)-4-oxobutyl]benzamide
CID 30492931
N-[4-(3,5-dimethylanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 78802707
1-(2,4-difluorobenzoyl)-N-[2-methyl-5-(propanoylamino)phenyl]piperidine-4-carboxamide
CID 46487334
2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide
CID 27365072
N-[4-[[2-(2,3-dimethylanilino)-2-oxoethyl]amino]-4-oxobutyl]-2,4-difluorobenzamide
CID 24681937
N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30448942
2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997
2,4-difluoro-N-[3-(2-methyl-5-methylsulfonylanilino)-3-oxopropyl]benzamide
CID 26811616
N-[4-(cyclopentylamino)-4-oxobutyl]-2,4-difluorobenzamide
CID 17487252
N-[2-methyl-5-(tetradecanoylamino)phenyl]cyclopropanecarboxamide
CID 54791838
N-[4-(3-chloroanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30449515
2,4-difluoro-N-[4-oxo-4-(3-propan-2-ylanilino)butyl]benzamide
CID 55376253

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide?
The IUPAC name of N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide (CID 46467552) is N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide.
What is the SMILES notation for N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide?
The canonical SMILES for N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide is Cc1ccc(NC(=O)C2CC2)cc1NC(=O)CCCNC(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide?
The InChIKey is VCTYHVDSOMNTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N3O3/c1-13-4-8-16(26-21(29)14-5-6-14)12-19(13)27-20(28)3-2-10-25-22(30)17-9-7-15(23)11-18(17)24/h4,7-9,11-12,14H,2-3,5-6,10H2,1H3,(H,25,30)(H,26,29)(H,27,28).
What are the key properties of N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide?
N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide has a molecular weight of 415.44 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutyl]-2,4-difluorobenzamide is sourced from PubChem (CID 46467552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).