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

C24H23F3N2O3 — CID 3849975

IUPAC1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C24H23F3N2O3/c1-31-21-12-11-18(13-22(21)32-2)16-29(15-17-7-4-3-5-8-17)23(30)28-20-10-6-9-19(14-20)24(25,26)27/h3-14H,15-16H2,1-2H3,(H,28,30)
InChIKeyNKZFFWPNHRYRQW-UHFFFAOYSA-N
MW444.45 g/mol
LogP5.96
Rot. Bonds7

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

1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 3849975) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID3849975
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccc(CN(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C24H23F3N2O3/c1-31-21-12-11-18(13-22(21)32-2)16-29(15-17-7-4-3-5-8-17)23(30)28-20-10-6-9-19(14-20)24(25,26)27/h3-14H,15-16H2,1-2H3,(H,28,30)
InChIKeyNKZFFWPNHRYRQW-UHFFFAOYSA-N
XLogP5.96
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3-(4-chlorophenoxy)phenyl]methyl]-1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42700124
2-[(3,4-dimethoxyphenyl)methyl-methylamino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2698870
1-[2-(1H-indol-3-yl)ethyl]-1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42702059
1-benzyl-3-(3-fluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 1057646
1-benzyl-1-tert-butyl-3-[3-(trifluoromethyl)phenyl]urea
CID 3487348
1-benzyl-1-[(E)-2-methyl-3-phenylprop-2-enyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 6173194
3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 4858287
2-[butyl-[[3-(trifluoromethyl)phenyl]carbamoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-(thiophen-2-ylmethyl)acetamide
CID 5224407
N-[[3-[[2-(3,4-dimethoxyphenyl)acetyl]amino]phenyl]methyl]-N-ethyl-2,2,2-trifluoroacetamide
CID 43068641
3,4-dimethoxy-N-[3-(trifluoromethyl)phenyl]benzamide
CID 678380
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-fluorophenyl)-1-[(3-phenylmethoxyphenyl)methyl]urea
CID 42707828
[2-methoxy-5-[[(4-methylphenyl)carbamoyl-(2-methylpropyl)amino]methyl]phenyl] 3-(trifluoromethyl)benzenesulfonate
CID 4252114

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea (CID 3849975) is 1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is COc1ccc(CN(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is NKZFFWPNHRYRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c1-31-21-12-11-18(13-22(21)32-2)16-29(15-17-7-4-3-5-8-17)23(30)28-20-10-6-9-19(14-20)24(25,26)27/h3-14H,15-16H2,1-2H3,(H,28,30).
What are the key properties of 1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea?
1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 444.45 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 3849975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).