1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C29H28F4N4O — CID 59037300

About 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 59037300) has the molecular formula C29H28F4N4O and a molecular weight of 524.56 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 59037300
• Molecular Formula: C29H28F4N4O
• Molecular Weight: 524.56 g/mol
• Exact Mass: 524.22
• IUPAC Name: 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: CC1CCC(C)N1CCN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(-c2cccc(C#N)c2)cc1
• InChI: InChI=1S/C29H28F4N4O/c1-19-6-7-20(2)36(19)14-15-37(28(38)35-24-10-13-27(30)26(17-24)29(31,32)33)25-11-8-22(9-12-25)23-5-3-4-21(16-23)18-34/h3-5,8-13,16-17,19-20H,6-7,14-15H2,1-2H3,(H,35,38)
• InChIKey: IAUMJMCFBFXMIN-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 59.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.56
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 59037300) is 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

What is the SMILES notation for 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is CC1CCC(C)N1CCN(C(=O)Nc1ccc(F)c(C(F)(F)F)c1)c1ccc(-c2cccc(C#N)c2)cc1.

What is the InChIKey of 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

The InChIKey is IAUMJMCFBFXMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F4N4O/c1-19-6-7-20(2)36(19)14-15-37(28(38)35-24-10-13-27(30)26(17-24)29(31,32)33)25-11-8-22(9-12-25)23-5-3-4-21(16-23)18-34/h3-5,8-13,16-17,19-20H,6-7,14-15H2,1-2H3,(H,35,38).

What are the key properties of 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea?

1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 524.56 g/mol, XLogP of 7.29, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59037300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).