N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide

C21H26F3N3O — CID 154663577

IUPACN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C21H26F3N3O/c1-2-3-4-5-6-20(28)27-19-12-11-17(13-18(19)25)26-14-15-7-9-16(10-8-15)21(22,23)24/h7-13,26H,2-6,14,25H2,1H3,(H,27,28)
InChIKeyUAXSFNPMRQKXFQ-UHFFFAOYSA-N
MW393.45 g/mol
LogP5.81
Rot. Bonds9

About N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide

N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide (PubChem CID 154663577) has the molecular formula C21H26F3N3O and a molecular weight of 393.45 g/mol. Its IUPAC name is N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide.

Molecular Properties

Compound NameN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide
PubChem CID154663577
Molecular FormulaC21H26F3N3O
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC NameN-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide
SMILESCCCCCCC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N
InChIInChI=1S/C21H26F3N3O/c1-2-3-4-5-6-20(28)27-19-12-11-17(13-18(19)25)26-14-15-7-9-16(10-8-15)21(22,23)24/h7-13,26H,2-6,14,25H2,1H3,(H,27,28)
InChIKeyUAXSFNPMRQKXFQ-UHFFFAOYSA-N
XLogP5.81
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide 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-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide?
The IUPAC name of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide (CID 154663577) is N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide.
What is the SMILES notation for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide?
The canonical SMILES for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide is CCCCCCC(=O)Nc1ccc(NCc2ccc(C(F)(F)F)cc2)cc1N.
What is the InChIKey of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide?
The InChIKey is UAXSFNPMRQKXFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O/c1-2-3-4-5-6-20(28)27-19-12-11-17(13-18(19)25)26-14-15-7-9-16(10-8-15)21(22,23)24/h7-13,26H,2-6,14,25H2,1H3,(H,27,28).
What are the key properties of N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide?
N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide has a molecular weight of 393.45 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]heptanamide is sourced from PubChem (CID 154663577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).