3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea

C25H24ClF3N4O3 — CID 42702313

IUPAC3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)NCCCN(C(=O)Nc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H24ClF3N4O3/c1-36-22-12-10-19(11-13-22)31-23(34)30-14-3-15-33(21-5-2-4-17(16-21)25(27,28)29)24(35)32-20-8-6-18(26)7-9-20/h2,4-13,16H,3,14-15H2,1H3,(H,32,35)(H2,30,31,34)
InChIKeyUAMMAUQMRNXFOH-UHFFFAOYSA-N
MW520.94 g/mol
LogP6.62
Rot. Bonds8

About 3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea

3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42702313) has the molecular formula C25H24ClF3N4O3 and a molecular weight of 520.94 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID42702313
Molecular FormulaC25H24ClF3N4O3
Molecular Weight520.94 g/mol
Exact Mass520.15
IUPAC Name3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(NC(=O)NCCCN(C(=O)Nc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C25H24ClF3N4O3/c1-36-22-12-10-19(11-13-22)31-23(34)30-14-3-15-33(21-5-2-4-17(16-21)25(27,28)29)24(35)32-20-8-6-18(26)7-9-20/h2,4-13,16H,3,14-15H2,1H3,(H,32,35)(H2,30,31,34)
InChIKeyUAMMAUQMRNXFOH-UHFFFAOYSA-N
XLogP6.62
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.94
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-chlorophenyl)-1-[3-[(3-chlorophenyl)carbamoylamino]propyl]-1-(4-methoxyphenyl)urea
CID 3618741
N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]nonanamide
CID 4235291
3-(2-methoxyphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 42705271
3-(3-methylphenyl)-1-phenyl-1-[3-[[3-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505137
3-(3-methylphenyl)-1-phenyl-1-[3-[[4-(trifluoromethyl)phenyl]carbamoylamino]propyl]urea
CID 3505139
4-chloro-N-[3-[N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]benzamide
CID 42701967
3-chloro-2,2-dimethyl-N-[3-[3-(trifluoromethyl)-N-[[3-(trifluoromethyl)phenyl]carbamoyl]anilino]propyl]propanamide
CID 42701910
1-[3-[(3-methoxyphenyl)carbamoylamino]propyl]-3-(4-methylphenyl)-1-phenylurea
CID 42702260
3-bromo-N-[2-[N-[(4-chlorophenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]benzamide
CID 42700426
2-chloro-N-[2-[N-[(4-methylphenyl)carbamoyl]-3-(trifluoromethyl)anilino]ethyl]acetamide
CID 3891258
3-(4-chlorophenyl)-1-[3-[(2-methylphenyl)carbamoylamino]propyl]-1-phenylurea
CID 42657176
3-(2-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 42705762

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea (CID 42702313) is 3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea is COc1ccc(NC(=O)NCCCN(C(=O)Nc2ccc(Cl)cc2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is UAMMAUQMRNXFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClF3N4O3/c1-36-22-12-10-19(11-13-22)31-23(34)30-14-3-15-33(21-5-2-4-17(16-21)25(27,28)29)24(35)32-20-8-6-18(26)7-9-20/h2,4-13,16H,3,14-15H2,1H3,(H,32,35)(H2,30,31,34).
What are the key properties of 3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea?
3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 520.94 g/mol, XLogP of 6.62, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-[3-[(4-methoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42702313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).