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

C19H18F6N2O — CID 55578637

IUPAC1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1ccccc1C(F)(F)F)C(=O)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F6N2O/c1-27(12-14-4-2-3-5-16(14)19(23,24)25)17(28)26-11-10-13-6-8-15(9-7-13)18(20,21)22/h2-9H,10-12H2,1H3,(H,26,28)
InChIKeyPURYGNRXWVBQIX-UHFFFAOYSA-N
MW404.35 g/mol
LogP5.11
Rot. Bonds5

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

1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 55578637) has the molecular formula C19H18F6N2O and a molecular weight of 404.35 g/mol. Its IUPAC name is 1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea
PubChem CID55578637
Molecular FormulaC19H18F6N2O
Molecular Weight404.35 g/mol
Exact Mass404.13
IUPAC Name1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea
SMILESCN(Cc1ccccc1C(F)(F)F)C(=O)NCCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C19H18F6N2O/c1-27(12-14-4-2-3-5-16(14)19(23,24)25)17(28)26-11-10-13-6-8-15(9-7-13)18(20,21)22/h2-9H,10-12H2,1H3,(H,26,28)
InChIKeyPURYGNRXWVBQIX-UHFFFAOYSA-N
XLogP5.11
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.35
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-benzyl-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 24664938
3-(3-cyclopentylpropyl)-1-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]urea
CID 55575637
1-[(2-chlorophenyl)methyl]-1-methyl-3-(2-phenylethyl)urea
CID 27533879
N-(2-phenylethyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 58853713
1-methyl-1-(2-pyrazol-1-ylethyl)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]urea
CID 56787636
1-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295635
N-methyl-N-[[2-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 105456996
2-oxo-2-phenyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]acetamide
CID 154260012
3-(methanesulfonamido)-N,4-dimethyl-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 25335554
N-methyl-4-(pyrazol-1-ylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 134047303
2-amino-N-methyl-2-phenyl-N-[[2-(trifluoromethyl)phenyl]methyl]propanamide;hydrochloride
CID 120587851
2-methyl-N-[3-[methyl-[[2-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropyl]benzamide
CID 55549814

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea (CID 55578637) is 1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea is CN(Cc1ccccc1C(F)(F)F)C(=O)NCCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is PURYGNRXWVBQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N2O/c1-27(12-14-4-2-3-5-16(14)19(23,24)25)17(28)26-11-10-13-6-8-15(9-7-13)18(20,21)22/h2-9H,10-12H2,1H3,(H,26,28).
What are the key properties of 1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea?
1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 404.35 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 55578637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).