1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

C20H18ClF3N2O2 — CID 112818151

IUPAC1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N2O2/c1-26(12-13-28-18-9-7-17(21)8-10-18)19(27)25-11-3-5-15-4-2-6-16(14-15)20(22,23)24/h2,4,6-10,14H,11-13H2,1H3,(H,25,27)
InChIKeyKKIZVNKPTMZGES-UHFFFAOYSA-N
MW410.82 g/mol
LogP4.43
Rot. Bonds5

About 1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea

1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (PubChem CID 112818151) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
PubChem CID112818151
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Name1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
SMILESCN(CCOc1ccc(Cl)cc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H18ClF3N2O2/c1-26(12-13-28-18-9-7-17(21)8-10-18)19(27)25-11-3-5-15-4-2-6-16(14-15)20(22,23)24/h2,4,6-10,14H,11-13H2,1H3,(H,25,27)
InChIKeyKKIZVNKPTMZGES-UHFFFAOYSA-N
XLogP4.43
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-cyclopropyl-2-hydroxyethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 97223598
4-chloro-N-[3-oxo-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynylamino]propyl]benzamide
CID 24686021
1-(5-chloro-2-methoxyphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553777
2-(N-methylanilino)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 32735659
1-methyl-1-[(2-pyrrolidin-1-ylphenyl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 112835019
5-chloro-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]thiophene-2-carboxamide
CID 90550637
2-(4-chlorophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-1,3-thiazole-4-carboxamide
CID 18208187
1-(2-fluorophenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553779
1-methyl-1-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 150416186
2-(2-methylphenoxy)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550577
2-chloro-5-[methyl(propan-2-yl)sulfamoyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 31872438
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The IUPAC name of 1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea (CID 112818151) is 1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The canonical SMILES for 1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is CN(CCOc1ccc(Cl)cc1)C(=O)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
The InChIKey is KKIZVNKPTMZGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2/c1-26(12-13-28-18-9-7-17(21)8-10-18)19(27)25-11-3-5-15-4-2-6-16(14-15)20(22,23)24/h2,4,6-10,14H,11-13H2,1H3,(H,25,27).
What are the key properties of 1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea?
1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea has a molecular weight of 410.82 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)ethyl]-1-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea is sourced from PubChem (CID 112818151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).