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

C22H15ClF3N3O2 — CID 71247406

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea
SMILESN#Cc1ccc(Oc2ccc(NC(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C22H15ClF3N3O2/c23-20-10-3-15(11-19(20)22(24,25)26)13-28-21(30)29-16-4-8-18(9-5-16)31-17-6-1-14(12-27)2-7-17/h1-11H,13H2,(H2,28,29,30)
InChIKeyXFBQMNMCINKMLI-UHFFFAOYSA-N
MW445.83 g/mol
LogP6.34
Rot. Bonds5

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

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea (PubChem CID 71247406) has the molecular formula C22H15ClF3N3O2 and a molecular weight of 445.83 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea
PubChem CID71247406
Molecular FormulaC22H15ClF3N3O2
Molecular Weight445.83 g/mol
Exact Mass445.08
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea
SMILESN#Cc1ccc(Oc2ccc(NC(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1
InChIInChI=1S/C22H15ClF3N3O2/c23-20-10-3-15(11-19(20)22(24,25)26)13-28-21(30)29-16-4-8-18(9-5-16)31-17-6-1-14(12-27)2-7-17/h1-11H,13H2,(H2,28,29,30)
InChIKeyXFBQMNMCINKMLI-UHFFFAOYSA-N
XLogP6.34
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.83
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea with MolForge

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Related Compounds

1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(4-phenylmethoxyphenyl)urea
CID 3668658
1-[4-(4-cyanophenoxy)phenyl]-3-[(4-methoxyphenyl)methyl]urea
CID 60591596
4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]benzonitrile
CID 43034901
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(3,5-dimethylphenyl)methyl]urea
CID 3868756
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-(2,2-dimethylpropyl)urea
CID 147285009
1-[3-(3-chloro-4-cyanophenoxy)phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 126674833
2-[[4-(4-cyanophenoxy)phenyl]carbamoylamino]-N-(4-fluorophenyl)acetamide
CID 49280558
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(4-methylphenoxy)methyl]urea
CID 108892905
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-(phenoxymethyl)urea
CID 108888847
N'-[4-chloro-3-(trifluoromethyl)phenyl]-N-(4-pyridin-4-yloxyphenyl)oxamide
CID 11476057
1-(4-cyanophenyl)-3-(2,2,2-trifluoroethoxy)urea
CID 112700266
1-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]-N-methylmethanamine
CID 67776010

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea (CID 71247406) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea is N#Cc1ccc(Oc2ccc(NC(=O)NCc3ccc(Cl)c(C(F)(F)F)c3)cc2)cc1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea?
The InChIKey is XFBQMNMCINKMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O2/c23-20-10-3-15(11-19(20)22(24,25)26)13-28-21(30)29-16-4-8-18(9-5-16)31-17-6-1-14(12-27)2-7-17/h1-11H,13H2,(H2,28,29,30).
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea?
1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea has a molecular weight of 445.83 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]methyl]-3-[4-(4-cyanophenoxy)phenyl]urea is sourced from PubChem (CID 71247406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).