1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

C20H20F3N3O2 — CID 55629712

IUPAC1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESCN(Cc1cccc(C#N)c1)C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C20H20F3N3O2/c1-26(12-18-4-2-3-17(9-18)10-24)19(27)25-11-15-5-7-16(8-6-15)13-28-14-20(21,22)23/h2-9H,11-14H2,1H3,(H,25,27)
InChIKeyAZIBIQLDWWQCJH-UHFFFAOYSA-N
MW391.39 g/mol
LogP3.98
Rot. Bonds7

About 1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea

1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (PubChem CID 55629712) has the molecular formula C20H20F3N3O2 and a molecular weight of 391.39 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
PubChem CID55629712
Molecular FormulaC20H20F3N3O2
Molecular Weight391.39 g/mol
Exact Mass391.15
IUPAC Name1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
SMILESCN(Cc1cccc(C#N)c1)C(=O)NCc1ccc(COCC(F)(F)F)cc1
InChIInChI=1S/C20H20F3N3O2/c1-26(12-18-4-2-3-17(9-18)10-24)19(27)25-11-15-5-7-16(8-6-15)13-28-14-20(21,22)23/h2-9H,11-14H2,1H3,(H,25,27)
InChIKeyAZIBIQLDWWQCJH-UHFFFAOYSA-N
XLogP3.98
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.39
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoroethyl N-[(3-cyanophenyl)methyl]-N-methylcarbamate
CID 65168992
3-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2,2-dimethylpropanoic acid
CID 115428776
1-[(3-cyanophenyl)methyl]-1,3,3-trimethylurea
CID 112726627
3-[(1-benzylpyrazol-4-yl)methyl]-1-[(3-cyanophenyl)methyl]-1-methylurea
CID 87007525
1-[(3-cyanophenyl)methyl]-1-methyl-3-[2-(trifluoromethoxy)phenyl]urea
CID 86988095
1-benzyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 24664664
5-chloro-N-[(3-cyanophenyl)methyl]-N-methyl-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 47039361
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
3-[(3-cyanophenyl)methyl]-1-ethyl-1-(3,3,3-trifluoropropyl)urea
CID 51100896
4-[[(3-cyanophenyl)methyl-methylcarbamoyl]amino]-2-hydroxybutanoic acid
CID 107839795
1-ethyl-1-(thiophen-2-ylmethyl)-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea
CID 52547446
N-[(3-cyanophenyl)methyl]-N-methylbenzamide
CID 47161976

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea (CID 55629712) is 1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is CN(Cc1cccc(C#N)c1)C(=O)NCc1ccc(COCC(F)(F)F)cc1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
The InChIKey is AZIBIQLDWWQCJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N3O2/c1-26(12-18-4-2-3-17(9-18)10-24)19(27)25-11-15-5-7-16(8-6-15)13-28-14-20(21,22)23/h2-9H,11-14H2,1H3,(H,25,27).
What are the key properties of 1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea?
1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea has a molecular weight of 391.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-1-methyl-3-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]urea is sourced from PubChem (CID 55629712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).