1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea

C22H18F4N2O — CID 1057646

IUPAC1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(Nc1cccc(F)c1)N(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F4N2O/c23-19-7-4-8-20(13-19)27-21(29)28(14-16-5-2-1-3-6-16)15-17-9-11-18(12-10-17)22(24,25)26/h1-13H,14-15H2,(H,27,29)
InChIKeyIREXRZZHCIBGPF-UHFFFAOYSA-N
MW402.39 g/mol
LogP6.08
Rot. Bonds5

About 1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea

1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 1057646) has the molecular formula C22H18F4N2O and a molecular weight of 402.39 g/mol. Its IUPAC name is 1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID1057646
Molecular FormulaC22H18F4N2O
Molecular Weight402.39 g/mol
Exact Mass402.14
IUPAC Name1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(Nc1cccc(F)c1)N(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H18F4N2O/c23-19-7-4-8-20(13-19)27-21(29)28(14-16-5-2-1-3-6-16)15-17-9-11-18(12-10-17)22(24,25)26/h1-13H,14-15H2,(H,27,29)
InChIKeyIREXRZZHCIBGPF-UHFFFAOYSA-N
XLogP6.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.39
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 3849975
1-(3-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 727768
1-[(4-tert-butylphenyl)methyl]-3-(3-fluorophenyl)-1-(1-phenylethyl)urea
CID 42697504
1-benzyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 6173194
1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3487348
N-benzyl-3-(trifluoromethyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 42698347
3-(3-fluorophenyl)-1-[(4-fluorophenyl)methyl]-1-[(4-oxochromen-3-yl)methyl]urea
CID 42783945
1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-1-(3-phenylpropyl)urea
CID 47081834
2-[benzyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2315099
3-(3-chlorophenyl)-1-(1-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42696051
1-[2-(dimethylamino)ethyl]-3-(3-fluorophenyl)-1-[(3-hydroxyphenyl)methyl]urea
CID 60609367
N-benzyl-2-[cyclohexyl-[(3-fluorophenyl)carbamoyl]amino]-N-(thiophen-2-ylmethyl)acetamide
CID 1060058

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 1057646) is 1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C(Nc1cccc(F)c1)N(Cc1ccccc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is IREXRZZHCIBGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F4N2O/c23-19-7-4-8-20(13-19)27-21(29)28(14-16-5-2-1-3-6-16)15-17-9-11-18(12-10-17)22(24,25)26/h1-13H,14-15H2,(H,27,29).
What are the key properties of 1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 402.39 g/mol, XLogP of 6.08, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 1057646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).