1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea

C19H18F6N2O2 — CID 108881416

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
SMILESCc1ccc(OCCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F6N2O2/c1-12-3-5-16(6-4-12)29-8-2-7-26-17(28)27-15-10-13(18(20,21)22)9-14(11-15)19(23,24)25/h3-6,9-11H,2,7-8H2,1H3,(H2,26,27,28)
InChIKeyKKPJLYKUOUYWOO-UHFFFAOYSA-N
MW420.35 g/mol
LogP5.62
Rot. Bonds6

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea (PubChem CID 108881416) has the molecular formula C19H18F6N2O2 and a molecular weight of 420.35 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
PubChem CID108881416
Molecular FormulaC19H18F6N2O2
Molecular Weight420.35 g/mol
Exact Mass420.13
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea
SMILESCc1ccc(OCCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C19H18F6N2O2/c1-12-3-5-16(6-4-12)29-8-2-7-26-17(28)27-15-10-13(18(20,21)22)9-14(11-15)19(23,24)25/h3-6,9-11H,2,7-8H2,1H3,(H2,26,27,28)
InChIKeyKKPJLYKUOUYWOO-UHFFFAOYSA-N
XLogP5.62
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.35
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]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-[3-(4-tert-butylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108882674
1-[3-(4-tert-butylphenoxy)propyl]-3-(3,5-dichlorophenyl)urea
CID 108882902
1-[2-(4-methoxyphenoxy)ethyl]-3-(4-methylphenyl)urea
CID 51244378
1,3-bis[4-(4-methylphenoxy)butyl]urea
CID 47093546
1-[3-(2,6-dimethylphenoxy)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 108881565
1-[3-(4-methylphenoxy)propyl]-3-(4-sulfamoylphenyl)urea
CID 108881255
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
1-(2-chlorophenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881220
N-[3-(4-methylphenoxy)propyl]acetamide
CID 58966904
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylphosphanium
CID 171057100
tris[2-[[3,5-bis(trifluoromethyl)phenyl]carbamoylamino]ethyl]-methylazanium
CID 171057113
1-(2-chloro-4,6-dimethylphenyl)-3-[3-(4-methylphenoxy)propyl]urea
CID 108881452

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea (CID 108881416) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea is Cc1ccc(OCCCNC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea?
The InChIKey is KKPJLYKUOUYWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N2O2/c1-12-3-5-16(6-4-12)29-8-2-7-26-17(28)27-15-10-13(18(20,21)22)9-14(11-15)19(23,24)25/h3-6,9-11H,2,7-8H2,1H3,(H2,26,27,28).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea has a molecular weight of 420.35 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-(4-methylphenoxy)propyl]urea is sourced from PubChem (CID 108881416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).