1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea

C42H32ClF7N10O6 — CID 87990264

About 1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea

1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (PubChem CID 87990264) has the molecular formula C42H32ClF7N10O6 and a molecular weight of 941.22 g/mol. Its IUPAC name is 1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.

Molecular Properties

• Compound Name: 1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
• PubChem CID: 87990264
• Molecular Formula: C42H32ClF7N10O6
• Molecular Weight: 941.22 g/mol
• Exact Mass: 940.21
• IUPAC Name: 1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea
• SMILES: C/N=C(\N)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)cc2)ccn1.[H]/N=C(\N)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
• InChI: InChI=1S/C22H17F4N5O4.C20H15ClF3N5O2/c1-28-19(27)17-11-15(8-9-29-17)33-14-5-2-12(3-6-14)30-20(32)31-13-4-7-18-16(10-13)21(23,24)35-22(25,26)34-18;21-16-6-3-12(9-15(16)20(22,23)24)29-19(30)28-11-1-4-13(5-2-11)31-14-7-8-27-17(10-14)18(25)26/h2-11H,1H3,(H2,27,28)(H2,30,31,32);1-10H,(H3,25,26)(H2,28,29,30)
• InChIKey: APIVUDDIRRCVIR-UHFFFAOYSA-N
• XLogP: 10.34
• TPSA: 233.21 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.22
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?

The IUPAC name of 1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea (CID 87990264) is 1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea.

What is the SMILES notation for 1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?

The canonical SMILES for 1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is C/N=C(\N)c1cc(Oc2ccc(NC(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)cc2)ccn1.[H]/N=C(\N)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1.

What is the InChIKey of 1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?

The InChIKey is APIVUDDIRRCVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F4N5O4.C20H15ClF3N5O2/c1-28-19(27)17-11-15(8-9-29-17)33-14-5-2-12(3-6-14)30-20(32)31-13-4-7-18-16(10-13)21(23,24)35-22(25,26)34-18;21-16-6-3-12(9-15(16)20(22,23)24)29-19(30)28-11-1-4-13(5-2-11)31-14-7-8-27-17(10-14)18(25)26/h2-11H,1H3,(H2,27,28)(H2,30,31,32);1-10H,(H3,25,26)(H2,28,29,30).

What are the key properties of 1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea?

1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea has a molecular weight of 941.22 g/mol, XLogP of 10.34, 10 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2-carbamimidoyl-4-pyridinyl)oxy]phenyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[4-[[2-(N'-methylcarbamimidoyl)-4-pyridinyl]oxy]phenyl]-3-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)urea is sourced from PubChem (CID 87990264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).