1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea

C27H23ClF3N5O5 — CID 59343418

About 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea (PubChem CID 59343418) has the molecular formula C27H23ClF3N5O5 and a molecular weight of 589.96 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea
• PubChem CID: 59343418
• Molecular Formula: C27H23ClF3N5O5
• Molecular Weight: 589.96 g/mol
• Exact Mass: 589.13
• IUPAC Name: 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea
• SMILES: COc1cc(Nc2cncc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)cc(OC)c1OC
• InChI: InChI=1S/C27H23ClF3N5O5/c1-38-21-11-17(12-22(39-2)25(21)40-3)33-23-13-32-14-24(36-23)41-18-7-4-15(5-8-18)34-26(37)35-16-6-9-20(28)19(10-16)27(29,30)31/h4-14H,1-3H3,(H,33,36)(H2,34,35,37)
• InChIKey: CDCKRQPOFVYAFA-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 115.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.96
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea?

The IUPAC name of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea (CID 59343418) is 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea.

What is the SMILES notation for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea?

The canonical SMILES for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea is COc1cc(Nc2cncc(Oc3ccc(NC(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)cc3)n2)cc(OC)c1OC.

What is the InChIKey of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea?

The InChIKey is CDCKRQPOFVYAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N5O5/c1-38-21-11-17(12-22(39-2)25(21)40-3)33-23-13-32-14-24(36-23)41-18-7-4-15(5-8-18)34-26(37)35-16-6-9-20(28)19(10-16)27(29,30)31/h4-14H,1-3H3,(H,33,36)(H2,34,35,37).

What are the key properties of 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea?

1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea has a molecular weight of 589.96 g/mol, XLogP of 7.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]oxyphenyl]urea is sourced from PubChem (CID 59343418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).