3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea

C20H23F3N2O3 — CID 55472464

IUPAC3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCOc1ccc(OC)c(C(C)NC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H23F3N2O3/c1-13(17-11-16(27-3)9-10-18(17)28-4)24-19(26)25(2)12-14-5-7-15(8-6-14)20(21,22)23/h5-11,13H,12H2,1-4H3,(H,24,26)
InChIKeyGHMQUQKJDIKZOJ-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.63
Rot. Bonds6

About 3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea

3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 55472464) has the molecular formula C20H23F3N2O3 and a molecular weight of 396.41 g/mol. Its IUPAC name is 3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID55472464
Molecular FormulaC20H23F3N2O3
Molecular Weight396.41 g/mol
Exact Mass396.17
IUPAC Name3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCOc1ccc(OC)c(C(C)NC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C20H23F3N2O3/c1-13(17-11-16(27-3)9-10-18(17)28-4)24-19(26)25(2)12-14-5-7-15(8-6-14)20(21,22)23/h5-11,13H,12H2,1-4H3,(H,24,26)
InChIKeyGHMQUQKJDIKZOJ-UHFFFAOYSA-N
XLogP4.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 51272702
1-[(3-cyanophenyl)methyl]-3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methylurea
CID 55629552
N-[2-[[(1S)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 9477196
1-[(2,5-dimethoxyphenyl)methyl]-1-methyl-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 86867215
3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[(5-methyl-1H-imidazol-2-yl)methyl]urea
CID 122568022
N-(2,5-dimethoxyphenyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]propanamide
CID 51171449
3-[(2S)-1-(4-fluorophenoxy)propan-2-yl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 52732451
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-(4-ethylphenyl)acetamide
CID 100562771
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,2,3,3-tetrafluoropropanamide
CID 103732147
2-(4-methoxyphenyl)-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 78771326
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-2-phenylacetamide
CID 40553494
N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]-4-(trifluoromethyl)benzamide
CID 9048385

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 55472464) is 3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea is COc1ccc(OC)c(C(C)NC(=O)N(C)Cc2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is GHMQUQKJDIKZOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O3/c1-13(17-11-16(27-3)9-10-18(17)28-4)24-19(26)25(2)12-14-5-7-15(8-6-14)20(21,22)23/h5-11,13H,12H2,1-4H3,(H,24,26).
What are the key properties of 3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 396.41 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-dimethoxyphenyl)ethyl]-1-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 55472464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).