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

C22H19F3N2O2 — CID 3514022

IUPAC1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H19F3N2O2/c23-22(24,25)18-8-6-16(7-9-18)14-26-21(28)27-19-10-12-20(13-11-19)29-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,26,27,28)
InChIKeyLBEPISBPLYVKCJ-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.61
Rot. Bonds6

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

1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 3514022) has the molecular formula C22H19F3N2O2 and a molecular weight of 400.40 g/mol. Its IUPAC name is 1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID3514022
Molecular FormulaC22H19F3N2O2
Molecular Weight400.40 g/mol
Exact Mass400.14
IUPAC Name1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESO=C(NCc1ccc(C(F)(F)F)cc1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H19F3N2O2/c23-22(24,25)18-8-6-16(7-9-18)14-26-21(28)27-19-10-12-20(13-11-19)29-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,26,27,28)
InChIKeyLBEPISBPLYVKCJ-UHFFFAOYSA-N
XLogP5.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 3668658
N-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)aniline
CID 23393373
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 108988928
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-(2-phenoxyethyl)-3-(4-phenylmethoxyphenyl)urea
CID 112969756
1-phenylmethoxy-4-(trifluoromethyl)benzene;4-(trifluoromethyl)phenol
CID 159669707
N-[4-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]cyclopropanecarboxamide
CID 60522254
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
1-(3-fluoro-4-hydroxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 69011236
1-(pyridin-3-ylmethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 4565553
1-[(4-fluorophenyl)methyl]-3-(4-phenylmethoxyphenyl)thiourea
CID 2210967

Frequently Asked Questions

What is the IUPAC name of 1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 3514022) is 1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is O=C(NCc1ccc(C(F)(F)F)cc1)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is LBEPISBPLYVKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O2/c23-22(24,25)18-8-6-16(7-9-18)14-26-21(28)27-19-10-12-20(13-11-19)29-15-17-4-2-1-3-5-17/h1-13H,14-15H2,(H2,26,27,28).
What are the key properties of 1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 400.40 g/mol, XLogP of 5.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 3514022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).