1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea

C22H17ClF4N2O3 — CID 158204454

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea (PubChem CID 158204454) has the molecular formula C22H17ClF4N2O3 and a molecular weight of 468.83 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea
• PubChem CID: 158204454
• Molecular Formula: C22H17ClF4N2O3
• Molecular Weight: 468.83 g/mol
• Exact Mass: 468.09
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea
• SMILES: CCOC1=CC(c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)=CCC1=O
• InChI: InChI=1S/C22H17ClF4N2O3/c1-2-32-20-10-13(4-8-19(20)30)12-3-7-18(17(24)9-12)29-21(31)28-14-5-6-16(23)15(11-14)22(25,26)27/h3-7,9-11H,2,8H2,1H3,(H2,28,29,31)
• InChIKey: GBICVIRAPSEJSE-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.83
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea (CID 158204454) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea is CCOC1=CC(c2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)c(F)c2)=CCC1=O.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea?

The InChIKey is GBICVIRAPSEJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N2O3/c1-2-32-20-10-13(4-8-19(20)30)12-3-7-18(17(24)9-12)29-21(31)28-14-5-6-16(23)15(11-14)22(25,26)27/h3-7,9-11H,2,8H2,1H3,(H2,28,29,31).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea has a molecular weight of 468.83 g/mol, XLogP of 6.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-(5-ethoxy-4-oxocyclohexa-1,5-dien-1-yl)-2-fluorophenyl]urea is sourced from PubChem (CID 158204454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).