N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide

C21H26F3N3O — CID 154663669

IUPACN-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)CC(C)(C)C)c(N)c1
InChIInChI=1S/C21H26F3N3O/c1-20(2,3)12-19(28)26-18-10-9-16(11-17(18)25)27(4)13-14-5-7-15(8-6-14)21(22,23)24/h5-11H,12-13,25H2,1-4H3,(H,26,28)
InChIKeyGCBIUZUFYUNAMI-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.30
Rot. Bonds5

About N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide

N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide (PubChem CID 154663669) has the molecular formula C21H26F3N3O and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide
PubChem CID154663669
Molecular FormulaC21H26F3N3O
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC NameN-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide
SMILESCN(Cc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)CC(C)(C)C)c(N)c1
InChIInChI=1S/C21H26F3N3O/c1-20(2,3)12-19(28)26-18-10-9-16(11-17(18)25)27(4)13-14-5-7-15(8-6-14)21(22,23)24/h5-11H,12-13,25H2,1-4H3,(H,26,28)
InChIKeyGCBIUZUFYUNAMI-UHFFFAOYSA-N
XLogP5.30
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-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-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide?
The IUPAC name of N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide (CID 154663669) is N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide.
What is the SMILES notation for N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide?
The canonical SMILES for N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide is CN(Cc1ccc(C(F)(F)F)cc1)c1ccc(NC(=O)CC(C)(C)C)c(N)c1.
What is the InChIKey of N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide?
The InChIKey is GCBIUZUFYUNAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O/c1-20(2,3)12-19(28)26-18-10-9-16(11-17(18)25)27(4)13-14-5-7-15(8-6-14)21(22,23)24/h5-11H,12-13,25H2,1-4H3,(H,26,28).
What are the key properties of N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide?
N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide has a molecular weight of 393.45 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]-3,3-dimethylbutanamide is sourced from PubChem (CID 154663669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).