(E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

C27H22ClF3N6O2 — CID 163322778

About (E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one

(E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 163322778) has the molecular formula C27H22ClF3N6O2 and a molecular weight of 554.96 g/mol. Its IUPAC name is (E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• PubChem CID: 163322778
• Molecular Formula: C27H22ClF3N6O2
• Molecular Weight: 554.96 g/mol
• Exact Mass: 554.14
• IUPAC Name: (E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
• SMILES: O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Nc2nc(NCCO)nc(Nc3ccc(Cl)cc3)n2)cc1
• InChI: InChI=1S/C27H22ClF3N6O2/c28-20-8-12-22(13-9-20)34-26-36-24(32-15-16-38)35-25(37-26)33-21-10-4-18(5-11-21)23(39)14-3-17-1-6-19(7-2-17)27(29,30)31/h1-14,38H,15-16H2,(H3,32,33,34,35,36,37)/b14-3+
• InChIKey: ZEKDTAZGRKTKGF-LZWSPWQCSA-N
• XLogP: 6.33
• TPSA: 112.06 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.96
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The IUPAC name of (E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 163322778) is (E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The canonical SMILES for (E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is O=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Nc2nc(NCCO)nc(Nc3ccc(Cl)cc3)n2)cc1.

What is the InChIKey of (E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

The InChIKey is ZEKDTAZGRKTKGF-LZWSPWQCSA-N. The full InChI is InChI=1S/C27H22ClF3N6O2/c28-20-8-12-22(13-9-20)34-26-36-24(32-15-16-38)35-25(37-26)33-21-10-4-18(5-11-21)23(39)14-3-17-1-6-19(7-2-17)27(29,30)31/h1-14,38H,15-16H2,(H3,32,33,34,35,36,37)/b14-3+.

What are the key properties of (E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?

(E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 554.96 g/mol, XLogP of 6.33, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[[4-(4-chloroanilino)-6-(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 163322778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).