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

C23H23F3N6O3 — CID 155810992

IUPAC(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Nc2nc(NCCO)nc(NCCO)n2)cc1
InChIInChI=1S/C23H23F3N6O3/c24-23(25,26)17-6-1-15(2-7-17)3-10-19(35)16-4-8-18(9-5-16)29-22-31-20(27-11-13-33)30-21(32-22)28-12-14-34/h1-10,33-34H,11-14H2,(H3,27,28,29,30,31,32)/b10-3+
InChIKeyJSYZOTJTLGLUOA-XCVCLJGOSA-N
MW488.47 g/mol
LogP3.34
Rot. Bonds11

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

(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (PubChem CID 155810992) has the molecular formula C23H23F3N6O3 and a molecular weight of 488.47 g/mol. Its IUPAC name is (E)-1-[4-[[4,6-bis(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-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
PubChem CID155810992
Molecular FormulaC23H23F3N6O3
Molecular Weight488.47 g/mol
Exact Mass488.18
IUPAC Name(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)c1ccc(Nc2nc(NCCO)nc(NCCO)n2)cc1
InChIInChI=1S/C23H23F3N6O3/c24-23(25,26)17-6-1-15(2-7-17)3-10-19(35)16-4-8-18(9-5-16)29-22-31-20(27-11-13-33)30-21(32-22)28-12-14-34/h1-10,33-34H,11-14H2,(H3,27,28,29,30,31,32)/b10-3+
InChIKeyJSYZOTJTLGLUOA-XCVCLJGOSA-N
XLogP3.34
TPSA132.29 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 53.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4,6-bis(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-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one (CID 155810992) is (E)-1-[4-[[4,6-bis(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-[[4,6-bis(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-[[4,6-bis(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(NCCO)n2)cc1.
What is the InChIKey of (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
The InChIKey is JSYZOTJTLGLUOA-XCVCLJGOSA-N. The full InChI is InChI=1S/C23H23F3N6O3/c24-23(25,26)17-6-1-15(2-7-17)3-10-19(35)16-4-8-18(9-5-16)29-22-31-20(27-11-13-33)30-21(32-22)28-12-14-34/h1-10,33-34H,11-14H2,(H3,27,28,29,30,31,32)/b10-3+.
What are the key properties of (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one?
(E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one has a molecular weight of 488.47 g/mol, XLogP of 3.34, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[4,6-bis(2-hydroxyethylamino)-1,3,5-triazin-2-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one is sourced from PubChem (CID 155810992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).