N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide

C28H40FN3O — CID 59251112

IUPACN-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide
SMILES[H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)CC(C)(C)C)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C28H40FN3O/c1-19(2)14-24(28(6,7)18-31-26(33)16-27(3,4)5)20-8-13-25(21(15-20)17-30)32-23-11-9-22(29)10-12-23/h8-13,15,17,19,24,30,32H,14,16,18H2,1-7H3,(H,31,33)/b30-17+
InChIKeyUGKUGKNYOBRZDD-OCSSWDANSA-N
MW453.65 g/mol
LogP7.28
Rot. Bonds10

About N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide

N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide (PubChem CID 59251112) has the molecular formula C28H40FN3O and a molecular weight of 453.65 g/mol. Its IUPAC name is N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide
PubChem CID59251112
Molecular FormulaC28H40FN3O
Molecular Weight453.65 g/mol
Exact Mass453.32
IUPAC NameN-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide
SMILES[H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)CC(C)(C)C)ccc1Nc1ccc(F)cc1
InChIInChI=1S/C28H40FN3O/c1-19(2)14-24(28(6,7)18-31-26(33)16-27(3,4)5)20-8-13-25(21(15-20)17-30)32-23-11-9-22(29)10-12-23/h8-13,15,17,19,24,30,32H,14,16,18H2,1-7H3,(H,31,33)/b30-17+
InChIKeyUGKUGKNYOBRZDD-OCSSWDANSA-N
XLogP7.28
TPSA64.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.65
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide (CID 59251112) is N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide is [H]/N=C/c1cc(C(CC(C)C)C(C)(C)CNC(=O)CC(C)(C)C)ccc1Nc1ccc(F)cc1.
What is the InChIKey of N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide?
The InChIKey is UGKUGKNYOBRZDD-OCSSWDANSA-N. The full InChI is InChI=1S/C28H40FN3O/c1-19(2)14-24(28(6,7)18-31-26(33)16-27(3,4)5)20-8-13-25(21(15-20)17-30)32-23-11-9-22(29)10-12-23/h8-13,15,17,19,24,30,32H,14,16,18H2,1-7H3,(H,31,33)/b30-17+.
What are the key properties of N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide?
N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide has a molecular weight of 453.65 g/mol, XLogP of 7.28, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluoroanilino)-3-methanimidoylphenyl]-2,2,5-trimethylhexyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 59251112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).