1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea

C15H14F3N3O — CID 169150528

IUPAC1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
SMILESN#Cc1cccc(CNC(=O)NC23CC(C(F)(F)F)(C2)C3)c1
InChIInChI=1S/C15H14F3N3O/c16-15(17,18)13-7-14(8-13,9-13)21-12(22)20-6-11-3-1-2-10(4-11)5-19/h1-4H,6-9H2,(H2,20,21,22)
InChIKeyAHCUICYGPXBJHO-UHFFFAOYSA-N
MW309.29 g/mol
LogP2.84
Rot. Bonds3

About 1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea

1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea (PubChem CID 169150528) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is 1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea.

Molecular Properties

Compound Name1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
PubChem CID169150528
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Name1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
SMILESN#Cc1cccc(CNC(=O)NC23CC(C(F)(F)F)(C2)C3)c1
InChIInChI=1S/C15H14F3N3O/c16-15(17,18)13-7-14(8-13,9-13)21-12(22)20-6-11-3-1-2-10(4-11)5-19/h1-4H,6-9H2,(H2,20,21,22)
InChIKeyAHCUICYGPXBJHO-UHFFFAOYSA-N
XLogP2.84
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

US20250002452, Example 7
CID 162524342
US20250002452, Example 11
CID 162524348
US20250002452, Example 20
CID 162524361
US20250002452, Example 23
CID 162524385
US20250002452, Example 51
CID 162524390
US20250002452, Example 31
CID 162524405
US20250002452, Example 22
CID 162524406
US20250002452, Example 19
CID 169150534
US20250002452, Example 47
CID 169150540
US20250002452, Example 13
CID 169150541
US20250002452, Example 45
CID 169150560
US20250002452, Example 24
CID 169150589

Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The IUPAC name of 1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea (CID 169150528) is 1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea.
What is the SMILES notation for 1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The canonical SMILES for 1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea is N#Cc1cccc(CNC(=O)NC23CC(C(F)(F)F)(C2)C3)c1.
What is the InChIKey of 1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The InChIKey is AHCUICYGPXBJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O/c16-15(17,18)13-7-14(8-13,9-13)21-12(22)20-6-11-3-1-2-10(4-11)5-19/h1-4H,6-9H2,(H2,20,21,22).
What are the key properties of 1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea has a molecular weight of 309.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyanophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea is sourced from PubChem (CID 169150528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).