1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea

C28H30F4N4O — CID 72647165

About 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea

1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 72647165) has the molecular formula C28H30F4N4O and a molecular weight of 514.57 g/mol. Its IUPAC name is 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

• Compound Name: 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
• PubChem CID: 72647165
• Molecular Formula: C28H30F4N4O
• Molecular Weight: 514.57 g/mol
• Exact Mass: 514.24
• IUPAC Name: 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea
• SMILES: N#Cc1cccc(C23CCC(N(CCN4CCCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)c1
• InChI: InChI=1S/C28H30F4N4O/c29-25-7-6-22(16-24(25)28(30,31)32)34-26(37)36(13-12-35-10-1-2-11-35)23-8-9-27(17-21(27)15-23)20-5-3-4-19(14-20)18-33/h3-7,14,16,21,23H,1-2,8-13,15,17H2,(H,34,37)
• InChIKey: WBQDLDLHMKSUHT-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.57
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?

The IUPAC name of 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea (CID 72647165) is 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea.

What is the SMILES notation for 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?

The canonical SMILES for 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea is N#Cc1cccc(C23CCC(N(CCN4CCCC4)C(=O)Nc4ccc(F)c(C(F)(F)F)c4)CC2C3)c1.

What is the InChIKey of 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?

The InChIKey is WBQDLDLHMKSUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F4N4O/c29-25-7-6-22(16-24(25)28(30,31)32)34-26(37)36(13-12-35-10-1-2-11-35)23-8-9-27(17-21(27)15-23)20-5-3-4-19(14-20)18-33/h3-7,14,16,21,23H,1-2,8-13,15,17H2,(H,34,37).

What are the key properties of 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea?

1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 514.57 g/mol, XLogP of 6.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(3-cyanophenyl)-3-bicyclo[4.1.0]heptanyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 72647165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).