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

C27H24F3N5O4 — CID 59343431

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

1-[3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]urea (PubChem CID 59343431) has the molecular formula C27H24F3N5O4 and a molecular weight of 539.51 g/mol. Its IUPAC name is 1-[3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]urea
• PubChem CID: 59343431
• Molecular Formula: C27H24F3N5O4
• Molecular Weight: 539.51 g/mol
• Exact Mass: 539.18
• IUPAC Name: 1-[3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]urea
• SMILES: COc1cc(Nc2cncc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)n2)cc(OC)c1OC
• InChI: InChI=1S/C27H24F3N5O4/c1-37-22-12-20(13-23(38-2)25(22)39-3)32-24-15-31-14-21(35-24)16-7-9-18(10-8-16)33-26(36)34-19-6-4-5-17(11-19)27(28,29)30/h4-15H,1-3H3,(H,32,35)(H2,33,34,36)
• InChIKey: FASZSVPBRPUCAJ-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 106.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.51
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]urea (CID 59343431) is 1-[3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]urea.

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

The canonical SMILES for 1-[3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]urea is COc1cc(Nc2cncc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3)n2)cc(OC)c1OC.

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

The InChIKey is FASZSVPBRPUCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N5O4/c1-37-22-12-20(13-23(38-2)25(22)39-3)32-24-15-31-14-21(35-24)16-7-9-18(10-8-16)33-26(36)34-19-6-4-5-17(11-19)27(28,29)30/h4-15H,1-3H3,(H,32,35)(H2,33,34,36).

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

1-[3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]urea has a molecular weight of 539.51 g/mol, XLogP of 6.58, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(trifluoromethyl)phenyl]-3-[4-[6-(3,4,5-trimethoxyanilino)pyrazin-2-yl]phenyl]urea is sourced from PubChem (CID 59343431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).