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

C22H18ClF3N2O2 — CID 3668658

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea
SMILESO=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H18ClF3N2O2/c23-20-11-6-16(12-19(20)22(24,25)26)13-27-21(29)28-17-7-9-18(10-8-17)30-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,27,28,29)
InChIKeyIVXYVGASUWGENB-UHFFFAOYSA-N
MW434.85 g/mol
LogP6.26
Rot. Bonds6

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

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea (PubChem CID 3668658) has the molecular formula C22H18ClF3N2O2 and a molecular weight of 434.85 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea
PubChem CID3668658
Molecular FormulaC22H18ClF3N2O2
Molecular Weight434.85 g/mol
Exact Mass434.10
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea
SMILESO=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C22H18ClF3N2O2/c23-20-11-6-16(12-19(20)22(24,25)26)13-27-21(29)28-17-7-9-18(10-8-17)30-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,27,28,29)
InChIKeyIVXYVGASUWGENB-UHFFFAOYSA-N
XLogP6.26
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.85
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea
CID 71247406
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
1-(4-phenylmethoxyphenyl)-3-(pyridin-3-ylmethyl)urea
CID 110706294
1-[4-[(4-chlorophenyl)methoxy]phenyl]-3-[(4-fluorophenyl)methyl]urea
CID 108988928
N-benzyl-N'-[4-chloro-3-(trifluoromethyl)phenyl]propanediamide
CID 108945335
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
CID 3868756
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(2-methoxypyrimidin-5-yl)phenyl]methyl]urea
CID 59708703
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea
CID 108892905
1-(2-phenoxyethyl)-3-(4-phenylmethoxyphenyl)urea
CID 112969756
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]urea
CID 59708540
3-(benzylamino)-N-[4-chloro-3-(trifluoromethyl)phenyl]propanamide
CID 109019052

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea (CID 3668658) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea is O=C(NCc1ccc(Cl)c(C(F)(F)F)c1)Nc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea?
The InChIKey is IVXYVGASUWGENB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N2O2/c23-20-11-6-16(12-19(20)22(24,25)26)13-27-21(29)28-17-7-9-18(10-8-17)30-14-15-4-2-1-3-5-15/h1-12H,13-14H2,(H2,27,28,29).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea has a molecular weight of 434.85 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea is sourced from PubChem (CID 3668658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).