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

C26H26ClF3N4O3 — CID 42701898

IUPAC3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc(NC(=O)NCCCN(C(=O)Nc2cccc(Cl)c2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H26ClF3N4O3/c1-2-37-23-12-10-20(11-13-23)32-24(35)31-14-5-15-34(22-9-3-6-18(16-22)26(28,29)30)25(36)33-21-8-4-7-19(27)17-21/h3-4,6-13,16-17H,2,5,14-15H2,1H3,(H,33,36)(H2,31,32,35)
InChIKeyQOCLXQIVNZXJCJ-UHFFFAOYSA-N
MW534.97 g/mol
LogP7.01
Rot. Bonds9

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

3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea (PubChem CID 42701898) has the molecular formula C26H26ClF3N4O3 and a molecular weight of 534.97 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
PubChem CID42701898
Molecular FormulaC26H26ClF3N4O3
Molecular Weight534.97 g/mol
Exact Mass534.16
IUPAC Name3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea
SMILESCCOc1ccc(NC(=O)NCCCN(C(=O)Nc2cccc(Cl)c2)c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C26H26ClF3N4O3/c1-2-37-23-12-10-20(11-13-23)32-24(35)31-14-5-15-34(22-9-3-6-18(16-22)26(28,29)30)25(36)33-21-8-4-7-19(27)17-21/h3-4,6-13,16-17H,2,5,14-15H2,1H3,(H,33,36)(H2,31,32,35)
InChIKeyQOCLXQIVNZXJCJ-UHFFFAOYSA-N
XLogP7.01
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.97
LogP ≤ 57.01
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

1-(4-Chloro-phenyl)-3-[4-(4-fluoro-phenoxy)-cyclohexyl]-urea
CID 11581328
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CID 3717527
1-[2-(4-Fluoro-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 10915843
1-[2-(4-Chloro-phenyl)-1-methyl-ethyl]-1-methyl-3-(4-phenoxy-phenyl)-urea
CID 10927348
1-(3,5-Dichloro-4-methylphenyl)-3-[4-(3-piperidin-1-ylpropoxy)phenyl]urea
CID 71625712
1-(3-Chloro-4-methylphenyl)-3-[4-[3-(dimethylamino)-1-phenylpropoxy]phenyl]urea
CID 90656233
N-{2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl}-N'-(4-methoxyphenyl)urea
CID 5308271
3-{2-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]ethyl}-1-(4-ethoxyphenyl)urea
CID 15989693
1-[1-(4-Chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenoxyphenyl)urea
CID 11640431
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CID 58578376
N-[3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propyl]acetamide
CID 58578481
1-[(4-Chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propyl-1,3,5-triazine-2,4-dione
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Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea (CID 42701898) is 3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea is CCOc1ccc(NC(=O)NCCCN(C(=O)Nc2cccc(Cl)c2)c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is QOCLXQIVNZXJCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF3N4O3/c1-2-37-23-12-10-20(11-13-23)32-24(35)31-14-5-15-34(22-9-3-6-18(16-22)26(28,29)30)25(36)33-21-8-4-7-19(27)17-21/h3-4,6-13,16-17H,2,5,14-15H2,1H3,(H,33,36)(H2,31,32,35).
What are the key properties of 3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea?
3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 534.97 g/mol, XLogP of 7.01, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-1-[3-[(4-ethoxyphenyl)carbamoylamino]propyl]-1-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42701898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).