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

C28H23F4N5O — CID 142154702

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

1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (PubChem CID 142154702) has the molecular formula C28H23F4N5O and a molecular weight of 521.52 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• PubChem CID: 142154702
• Molecular Formula: C28H23F4N5O
• Molecular Weight: 521.52 g/mol
• Exact Mass: 521.18
• IUPAC Name: 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea
• SMILES: N#Cc1cccc(-c2ccc(N(CCN3CCCC3C#N)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
• InChI: InChI=1S/C28H23F4N5O/c29-26-11-8-22(16-25(26)28(30,31)32)35-27(38)37(14-13-36-12-2-5-24(36)18-34)23-9-6-20(7-10-23)21-4-1-3-19(15-21)17-33/h1,3-4,6-11,15-16,24H,2,5,12-14H2,(H,35,38)
• InChIKey: RLHQNOVLJFWVNY-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 83.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.52
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea (CID 142154702) is 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea.

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

The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is N#Cc1cccc(-c2ccc(N(CCN3CCCC3C#N)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1.

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

The InChIKey is RLHQNOVLJFWVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O/c29-26-11-8-22(16-25(26)28(30,31)32)35-27(38)37(14-13-36-12-2-5-24(36)18-34)23-9-6-20(7-10-23)21-4-1-3-19(15-21)17-33/h1,3-4,6-11,15-16,24H,2,5,12-14H2,(H,35,38).

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

1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea has a molecular weight of 521.52 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(3-cyanophenyl)phenyl]-1-[2-(2-cyanopyrrolidin-1-yl)ethyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 142154702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).