1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea

C21H26F3N3O — CID 2796378

IUPAC1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea
SMILESCCCCCCCc1ccc(NC(=O)NNc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O/c1-2-3-4-5-6-9-16-12-14-17(15-13-16)25-20(28)27-26-19-11-8-7-10-18(19)21(22,23)24/h7-8,10-15,26H,2-6,9H2,1H3,(H2,25,27,28)
InChIKeyPFGWJTWBDSLDJH-UHFFFAOYSA-N
MW393.45 g/mol
LogP6.37
Rot. Bonds9

About 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea

1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea (PubChem CID 2796378) has the molecular formula C21H26F3N3O and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea.

Molecular Properties

Compound Name1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea
PubChem CID2796378
Molecular FormulaC21H26F3N3O
Molecular Weight393.45 g/mol
Exact Mass393.20
IUPAC Name1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea
SMILESCCCCCCCc1ccc(NC(=O)NNc2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C21H26F3N3O/c1-2-3-4-5-6-9-16-12-14-17(15-13-16)25-20(28)27-26-19-11-8-7-10-18(19)21(22,23)24/h7-8,10-15,26H,2-6,9H2,1H3,(H2,25,27,28)
InChIKeyPFGWJTWBDSLDJH-UHFFFAOYSA-N
XLogP6.37
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.45
LogP ≤ 56.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea 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 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea?
The IUPAC name of 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea (CID 2796378) is 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea.
What is the SMILES notation for 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea?
The canonical SMILES for 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea is CCCCCCCc1ccc(NC(=O)NNc2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea?
The InChIKey is PFGWJTWBDSLDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O/c1-2-3-4-5-6-9-16-12-14-17(15-13-16)25-20(28)27-26-19-11-8-7-10-18(19)21(22,23)24/h7-8,10-15,26H,2-6,9H2,1H3,(H2,25,27,28).
What are the key properties of 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea?
1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea has a molecular weight of 393.45 g/mol, XLogP of 6.37, 9 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-heptylphenyl)-3-[2-(trifluoromethyl)anilino]urea is sourced from PubChem (CID 2796378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).