1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea

C20H23F3N2O5 — CID 31067722

IUPAC1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2O5/c1-27-16-9-18(29-3)17(28-2)8-14(16)11-25-19(26)24-10-13-4-6-15(7-5-13)30-12-20(21,22)23/h4-9H,10-12H2,1-3H3,(H2,24,25,26)
InChIKeyGEIAINUIMRIDPT-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.65
Rot. Bonds9

About 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea

1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea (PubChem CID 31067722) has the molecular formula C20H23F3N2O5 and a molecular weight of 428.41 g/mol. Its IUPAC name is 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea
PubChem CID31067722
Molecular FormulaC20H23F3N2O5
Molecular Weight428.41 g/mol
Exact Mass428.16
IUPAC Name1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)NCc1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C20H23F3N2O5/c1-27-16-9-18(29-3)17(28-2)8-14(16)11-25-19(26)24-10-13-4-6-15(7-5-13)30-12-20(21,22)23/h4-9H,10-12H2,1-3H3,(H2,24,25,26)
InChIKeyGEIAINUIMRIDPT-UHFFFAOYSA-N
XLogP3.65
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea with MolForge

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Related Compounds

2-methyl-1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368230
N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60713140
1-[2-(2,2,2-trifluoroethoxy)ethyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 78878567
1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)phenyl]urea
CID 38268450
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 111618470
2-bromo-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 55257440
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119277633
2-(methylamino)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide;hydrochloride
CID 119701626
2-(2-methylphenyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 30293543
2-amino-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]propanamide;hydrochloride
CID 119277641
3,5-difluoro-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]benzamide
CID 30293255
2-(ethylamino)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]acetamide
CID 60718885

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea?
The IUPAC name of 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea (CID 31067722) is 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea?
The canonical SMILES for 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea is COc1cc(OC)c(OC)cc1CNC(=O)NCc1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea?
The InChIKey is GEIAINUIMRIDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O5/c1-27-16-9-18(29-3)17(28-2)8-14(16)11-25-19(26)24-10-13-4-6-15(7-5-13)30-12-20(21,22)23/h4-9H,10-12H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea?
1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea has a molecular weight of 428.41 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-3-[(2,4,5-trimethoxyphenyl)methyl]urea is sourced from PubChem (CID 31067722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).