N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C20H22FN3O3 — CID 2118550

IUPACN-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1
InChIInChI=1S/C20H22FN3O3/c1-12(2)18(24-19(26)16-6-4-5-7-17(16)21)20(27)23-15-10-8-14(9-11-15)22-13(3)25/h4-12,18H,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyNKHPSRGSTLIEJG-SFHVURJKSA-N
MW371.41 g/mol
LogP3.18
Rot. Bonds6

About N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 2118550) has the molecular formula C20H22FN3O3 and a molecular weight of 371.41 g/mol. Its IUPAC name is N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID2118550
Molecular FormulaC20H22FN3O3
Molecular Weight371.41 g/mol
Exact Mass371.16
IUPAC NameN-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1
InChIInChI=1S/C20H22FN3O3/c1-12(2)18(24-19(26)16-6-4-5-7-17(16)21)20(27)23-15-10-8-14(9-11-15)22-13(3)25/h4-12,18H,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1
InChIKeyNKHPSRGSTLIEJG-SFHVURJKSA-N
XLogP3.18
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 2118550) is N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CC(=O)Nc1ccc(NC(=O)[C@@H](NC(=O)c2ccccc2F)C(C)C)cc1.
What is the InChIKey of N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is NKHPSRGSTLIEJG-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN3O3/c1-12(2)18(24-19(26)16-6-4-5-7-17(16)21)20(27)23-15-10-8-14(9-11-15)22-13(3)25/h4-12,18H,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1.
What are the key properties of N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 371.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(4-acetamidoanilino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 2118550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).