3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide

C23H28F3N3O3 — CID 23648346

IUPAC3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide
SMILESCc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C23H28F3N3O3/c1-15(2)13-20(29-21(30)17-6-4-5-16(3)14-17)22(31)28-12-11-27-18-7-9-19(10-8-18)32-23(24,25)26/h4-10,14-15,20,27H,11-13H2,1-3H3,(H,28,31)(H,29,30)/t20-/m0/s1
InChIKeyNOGPDFYAILRYLC-FQEVSTJZSA-N
MW451.49 g/mol
LogP4.27
Rot. Bonds10

About 3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide

3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide (PubChem CID 23648346) has the molecular formula C23H28F3N3O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide
PubChem CID23648346
Molecular FormulaC23H28F3N3O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC Name3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide
SMILESCc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC(F)(F)F)cc2)c1
InChIInChI=1S/C23H28F3N3O3/c1-15(2)13-20(29-21(30)17-6-4-5-16(3)14-17)22(31)28-12-11-27-18-7-9-19(10-8-18)32-23(24,25)26/h4-10,14-15,20,27H,11-13H2,1-3H3,(H,28,31)(H,29,30)/t20-/m0/s1
InChIKeyNOGPDFYAILRYLC-FQEVSTJZSA-N
XLogP4.27
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide?
The IUPAC name of 3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide (CID 23648346) is 3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide.
What is the SMILES notation for 3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide?
The canonical SMILES for 3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide is Cc1cccc(C(=O)N[C@@H](CC(C)C)C(=O)NCCNc2ccc(OC(F)(F)F)cc2)c1.
What is the InChIKey of 3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide?
The InChIKey is NOGPDFYAILRYLC-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28F3N3O3/c1-15(2)13-20(29-21(30)17-6-4-5-16(3)14-17)22(31)28-12-11-27-18-7-9-19(10-8-18)32-23(24,25)26/h4-10,14-15,20,27H,11-13H2,1-3H3,(H,28,31)(H,29,30)/t20-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide?
3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide has a molecular weight of 451.49 g/mol, XLogP of 4.27, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-4-methyl-1-oxo-1-[2-[4-(trifluoromethoxy)anilino]ethylamino]pentan-2-yl]benzamide is sourced from PubChem (CID 23648346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).