1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

C26H22F4N4O — CID 59037384

About 1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea

1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 59037384) has the molecular formula C26H22F4N4O and a molecular weight of 482.48 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 59037384
• Molecular Formula: C26H22F4N4O
• Molecular Weight: 482.48 g/mol
• Exact Mass: 482.17
• IUPAC Name: 1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: N#Cc1cccc(-c2ccc(N(CCNC3CC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
• InChI: InChI=1S/C26H22F4N4O/c27-24-11-8-21(15-23(24)26(28,29)30)33-25(35)34(13-12-32-20-6-7-20)22-9-4-18(5-10-22)19-3-1-2-17(14-19)16-31/h1-5,8-11,14-15,20,32H,6-7,12-13H2,(H,33,35)
• InChIKey: KCFJFMIJJRPXQY-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 68.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.48
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 59037384) is 1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is N#Cc1cccc(-c2ccc(N(CCNC3CC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1.

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

The InChIKey is KCFJFMIJJRPXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N4O/c27-24-11-8-21(15-23(24)26(28,29)30)33-25(35)34(13-12-32-20-6-7-20)22-9-4-18(5-10-22)19-3-1-2-17(14-19)16-31/h1-5,8-11,14-15,20,32H,6-7,12-13H2,(H,33,35).

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

1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 482.48 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-cyanophenyl)phenyl]-1-[2-(cyclopropylamino)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 59037384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).