4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide

C23H28FN3O2 — CID 56559076

IUPAC4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)C(NC(=O)c3ccc(F)cc3)C(C)C)cc2)C1
InChIInChI=1S/C23H28FN3O2/c1-15(2)21(26-22(28)17-4-6-18(24)7-5-17)23(29)25-19-8-10-20(11-9-19)27-13-12-16(3)14-27/h4-11,15-16,21H,12-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyNTUSXBTZGAECJA-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.07
Rot. Bonds6

About 4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide

4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide (PubChem CID 56559076) has the molecular formula C23H28FN3O2 and a molecular weight of 397.49 g/mol. Its IUPAC name is 4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
PubChem CID56559076
Molecular FormulaC23H28FN3O2
Molecular Weight397.49 g/mol
Exact Mass397.22
IUPAC Name4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)C(NC(=O)c3ccc(F)cc3)C(C)C)cc2)C1
InChIInChI=1S/C23H28FN3O2/c1-15(2)21(26-22(28)17-4-6-18(24)7-5-17)23(29)25-19-8-10-20(11-9-19)27-13-12-16(3)14-27/h4-11,15-16,21H,12-14H2,1-3H3,(H,25,29)(H,26,28)
InChIKeyNTUSXBTZGAECJA-UHFFFAOYSA-N
XLogP4.07
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-N-[(2R)-1-(4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]benzamide
CID 95264771
4-[[(2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzamide
CID 9255043
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 56555924
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 56555972
1-(4-fluorophenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]-5-propan-2-ylpyrazole-4-carboxamide
CID 56556091
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-4-(3-methylpyrrolidin-1-yl)benzamide
CID 166401796
N-[(2S)-1-(3-chloro-4-methylanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 7610613
ethyl 4-[[2-[(4-fluorobenzoyl)amino]-3-methylbutanoyl]amino]benzoate
CID 4805935
3-bromo-5-fluoro-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56556215
5-(4-fluorophenyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]furan-2-carboxamide
CID 56556263
N-[1-[4-(dimethylamino)-3,5-difluoroanilino]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 55862542

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide (CID 56559076) is 4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide is CC1CCN(c2ccc(NC(=O)C(NC(=O)c3ccc(F)cc3)C(C)C)cc2)C1.
What is the InChIKey of 4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide?
The InChIKey is NTUSXBTZGAECJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O2/c1-15(2)21(26-22(28)17-4-6-18(24)7-5-17)23(29)25-19-8-10-20(11-9-19)27-13-12-16(3)14-27/h4-11,15-16,21H,12-14H2,1-3H3,(H,25,29)(H,26,28).
What are the key properties of 4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide?
4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide has a molecular weight of 397.49 g/mol, XLogP of 4.07, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 56559076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).