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

C32H31F4N5O2 — CID 59037420

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

1-[4-(3-cyanophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]urea (PubChem CID 59037420) has the molecular formula C32H31F4N5O2 and a molecular weight of 593.63 g/mol. Its IUPAC name is 1-[4-(3-cyanophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-(3-cyanophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]urea
• PubChem CID: 59037420
• Molecular Formula: C32H31F4N5O2
• Molecular Weight: 593.63 g/mol
• Exact Mass: 593.24
• IUPAC Name: 1-[4-(3-cyanophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]urea
• SMILES: N#Cc1cccc(-c2ccc(N(CCN3CCCC3C(=O)N3CCCC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
• InChI: InChI=1S/C32H31F4N5O2/c33-28-13-10-25(20-27(28)32(34,35)36)38-31(43)41(18-17-39-16-4-7-29(39)30(42)40-14-1-2-15-40)26-11-8-23(9-12-26)24-6-3-5-22(19-24)21-37/h3,5-6,8-13,19-20,29H,1-2,4,7,14-18H2,(H,38,43)
• InChIKey: AFBXTDPWRUFMII-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 79.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.63
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[4-(3-cyanophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]urea (CID 59037420) is 1-[4-(3-cyanophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]urea.

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

The canonical SMILES for 1-[4-(3-cyanophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]urea is N#Cc1cccc(-c2ccc(N(CCN3CCCC3C(=O)N3CCCC3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1.

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

The InChIKey is AFBXTDPWRUFMII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F4N5O2/c33-28-13-10-25(20-27(28)32(34,35)36)38-31(43)41(18-17-39-16-4-7-29(39)30(42)40-14-1-2-15-40)26-11-8-23(9-12-26)24-6-3-5-22(19-24)21-37/h3,5-6,8-13,19-20,29H,1-2,4,7,14-18H2,(H,38,43).

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

1-[4-(3-cyanophenyl)phenyl]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]urea has a molecular weight of 593.63 g/mol, XLogP of 6.51, 7 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]-3-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-[2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]ethyl]urea is sourced from PubChem (CID 59037420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).