1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea

C23H18F5N3O3 — CID 134106595

IUPAC1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(N/N=C(\Cc1ccccc1)c1ccc(OC(F)F)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H18F5N3O3/c24-21(25)33-18-10-6-16(7-11-18)20(14-15-4-2-1-3-5-15)30-31-22(32)29-17-8-12-19(13-9-17)34-23(26,27)28/h1-13,21H,14H2,(H2,29,31,32)/b30-20+
InChIKeyYQNDADXSGVSIDJ-TWKHWXDSSA-N
MW479.41 g/mol
LogP5.96
Rot. Bonds8

About 1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea

1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 134106595) has the molecular formula C23H18F5N3O3 and a molecular weight of 479.41 g/mol. Its IUPAC name is 1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID134106595
Molecular FormulaC23H18F5N3O3
Molecular Weight479.41 g/mol
Exact Mass479.13
IUPAC Name1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESO=C(N/N=C(\Cc1ccccc1)c1ccc(OC(F)F)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H18F5N3O3/c24-21(25)33-18-10-6-16(7-11-18)20(14-15-4-2-1-3-5-15)30-31-22(32)29-17-8-12-19(13-9-17)34-23(26,27)28/h1-13,21H,14H2,(H2,29,31,32)/b30-20+
InChIKeyYQNDADXSGVSIDJ-TWKHWXDSSA-N
XLogP5.96
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.41
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-[(E)-[2-(4-isocyanophenyl)-1-[3-(trifluoromethyl)phenyl]ethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 59438719
1,3-bis[4-(difluoromethoxy)phenyl]urea
CID 11537485
1-[4-(difluoromethoxy)phenyl]-3-(2-phenylethyl)urea
CID 59649482
N-[4-(difluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 27147330
2-[4-(difluoromethoxy)phenyl]-1-phenylethanone
CID 86101125
benzyl N-[4-(trifluoromethoxy)phenyl]carbamate
CID 134102882
N-[4-(difluoromethoxy)phenyl]-3-phenylpropanamide
CID 8502657
N-[(E)-[4-(difluoromethoxy)phenyl]methylideneamino]-2-phenylacetamide
CID 6874469
3-phenyl-2-[4-(trifluoromethoxy)phenoxy]propanoic acid
CID 141107925
1-[(2-morpholin-4-yl-2-oxo-1-phenylethylidene)amino]-3-[4-(trifluoromethoxy)phenyl]urea
CID 54115151
(2S)-2-phenoxy-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 934380
methyl N-[(2E)-2-(3-fluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoylhydrazinylidene]ethyl]carbamate
CID 134104383

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea (CID 134106595) is 1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea is O=C(N/N=C(\Cc1ccccc1)c1ccc(OC(F)F)cc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is YQNDADXSGVSIDJ-TWKHWXDSSA-N. The full InChI is InChI=1S/C23H18F5N3O3/c24-21(25)33-18-10-6-16(7-11-18)20(14-15-4-2-1-3-5-15)30-31-22(32)29-17-8-12-19(13-9-17)34-23(26,27)28/h1-13,21H,14H2,(H2,29,31,32)/b30-20+.
What are the key properties of 1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea?
1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 479.41 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-[1-[4-(difluoromethoxy)phenyl]-2-phenylethylidene]amino]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 134106595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).