1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea

C22H20F3N3O — CID 60554553

IUPAC1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)N(CCc1ccccc1)Cc1cccnc1
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)19-10-4-5-11-20(19)27-21(29)28(16-18-9-6-13-26-15-18)14-12-17-7-2-1-3-8-17/h1-11,13,15H,12,14,16H2,(H,27,29)
InChIKeyZBOKKMRXKONEKQ-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.38
Rot. Bonds6

About 1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea

1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea (PubChem CID 60554553) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
PubChem CID60554553
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccccc1C(F)(F)F)N(CCc1ccccc1)Cc1cccnc1
InChIInChI=1S/C22H20F3N3O/c23-22(24,25)19-10-4-5-11-20(19)27-21(29)28(16-18-9-6-13-26-15-18)14-12-17-7-2-1-3-8-17/h1-11,13,15H,12,14,16H2,(H,27,29)
InChIKeyZBOKKMRXKONEKQ-UHFFFAOYSA-N
XLogP5.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-benzyl-3-[cyclohexyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-phenylethyl)propanamide
CID 42699431
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethylsulfanyl)phenyl]urea
CID 87010345
ethyl 3-[2-phenylethyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]propanoate
CID 42697979
3-(2-chlorophenyl)-1-(2-hydroxyethyl)-1-(pyridin-3-ylmethyl)urea
CID 111022328
1-[(3-fluorophenyl)methyl]-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 17388204
N-benzyl-3-phenyl-N-(2-phenylethyl)-2-[[2-(trifluoromethyl)phenyl]carbamoylamino]propanamide
CID 42704140
1-[2-(dimethylamino)ethyl]-1-(pyridin-3-ylmethyl)-3-[4-(1,2,4-triazol-1-yl)-2-(trifluoromethyl)phenyl]urea
CID 47050276
1-(2-hydroxyethyl)-1-(2-phenylethyl)-3-pyridin-3-ylurea
CID 111121985
potassium N-(2-phenylethyl)-N-(pyridin-3-ylmethyl)carbamodithioate
CID 102336342
1-(pyridin-3-ylmethyl)-1-(2-thiophen-2-ylethyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121085047
N-(furan-2-ylmethyl)-2-[2-methylpropyl-[[2-(trifluoromethyl)phenyl]carbamoyl]amino]-N-(2-phenylethyl)acetamide
CID 5188830
3-[acetyl(benzyl)amino]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 113118316

Frequently Asked Questions

What is the IUPAC name of 1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea (CID 60554553) is 1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea is O=C(Nc1ccccc1C(F)(F)F)N(CCc1ccccc1)Cc1cccnc1.
What is the InChIKey of 1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea?
The InChIKey is ZBOKKMRXKONEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c23-22(24,25)19-10-4-5-11-20(19)27-21(29)28(16-18-9-6-13-26-15-18)14-12-17-7-2-1-3-8-17/h1-11,13,15H,12,14,16H2,(H,27,29).
What are the key properties of 1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea?
1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea has a molecular weight of 399.42 g/mol, XLogP of 5.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-phenylethyl)-1-(pyridin-3-ylmethyl)-3-[2-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 60554553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).