1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea

C18H20F3N3O2 — CID 90581736

IUPAC1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ccc(C(O)CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H20F3N3O2/c1-24(2)15-8-6-12(7-9-15)16(25)11-22-17(26)23-14-5-3-4-13(10-14)18(19,20)21/h3-10,16,25H,11H2,1-2H3,(H2,22,23,26)
InChIKeyMRPYEHNUDKHNGW-UHFFFAOYSA-N
MW367.37 g/mol
LogP3.63
Rot. Bonds5

About 1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea

1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 90581736) has the molecular formula C18H20F3N3O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID90581736
Molecular FormulaC18H20F3N3O2
Molecular Weight367.37 g/mol
Exact Mass367.15
IUPAC Name1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCN(C)c1ccc(C(O)CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C18H20F3N3O2/c1-24(2)15-8-6-12(7-9-15)16(25)11-22-17(26)23-14-5-3-4-13(10-14)18(19,20)21/h3-10,16,25H,11H2,1-2H3,(H2,22,23,26)
InChIKeyMRPYEHNUDKHNGW-UHFFFAOYSA-N
XLogP3.63
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-(2-hydroxy-2-phenylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 2812620
1-(2-hydroxy-3-methylbutyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 115645016
1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
CID 90534946
1-(3,5-dimethoxyphenyl)-3-[(2R)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]urea
CID 97106081
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-(3-fluorophenyl)-2-methoxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 73168484
1-[2-methoxy-2-(3-methoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90623654
1-[2-(2-chlorophenyl)-2-methoxyethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 90624044
1-[(2S)-2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-(2-methylphenyl)urea
CID 97106061
1-[[4-(dimethylamino)phenyl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 38949105
1-(2,6-difluorophenyl)-3-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 95368355
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-N'-(2,2,2-trifluoroethyl)oxamide
CID 90581699

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 90581736) is 1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea is CN(C)c1ccc(C(O)CNC(=O)Nc2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of 1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is MRPYEHNUDKHNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2/c1-24(2)15-8-6-12(7-9-15)16(25)11-22-17(26)23-14-5-3-4-13(10-14)18(19,20)21/h3-10,16,25H,11H2,1-2H3,(H2,22,23,26).
What are the key properties of 1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 367.37 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 90581736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).