(E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one

C22H20F6N2O2S — CID 44579159

IUPAC(E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCNc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1
InChIInChI=1S/C22H20F6N2O2S/c1-29-15-3-2-4-16(13-15)33-17-7-5-14(6-8-18(31)30-9-11-32-12-10-30)19(21(23,24)25)20(17)22(26,27)28/h2-8,13,29H,9-12H2,1H3/b8-6+
InChIKeyBWZVEDBBEOJBAG-SOFGYWHQSA-N
MW490.47 g/mol
LogP5.79
Rot. Bonds5

About (E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one

(E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one (PubChem CID 44579159) has the molecular formula C22H20F6N2O2S and a molecular weight of 490.47 g/mol. Its IUPAC name is (E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
PubChem CID44579159
Molecular FormulaC22H20F6N2O2S
Molecular Weight490.47 g/mol
Exact Mass490.11
IUPAC Name(E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one
SMILESCNc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1
InChIInChI=1S/C22H20F6N2O2S/c1-29-15-3-2-4-16(13-15)33-17-7-5-14(6-8-18(31)30-9-11-32-12-10-30)19(21(23,24)25)20(17)22(26,27)28/h2-8,13,29H,9-12H2,1H3/b8-6+
InChIKeyBWZVEDBBEOJBAG-SOFGYWHQSA-N
XLogP5.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The IUPAC name of (E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one (CID 44579159) is (E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The canonical SMILES for (E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one is CNc1cccc(Sc2ccc(/C=C/C(=O)N3CCOCC3)c(C(F)(F)F)c2C(F)(F)F)c1.
What is the InChIKey of (E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
The InChIKey is BWZVEDBBEOJBAG-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H20F6N2O2S/c1-29-15-3-2-4-16(13-15)33-17-7-5-14(6-8-18(31)30-9-11-32-12-10-30)19(21(23,24)25)20(17)22(26,27)28/h2-8,13,29H,9-12H2,1H3/b8-6+.
What are the key properties of (E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one?
(E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one has a molecular weight of 490.47 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-(methylamino)phenyl]sulfanyl-2,3-bis(trifluoromethyl)phenyl]-1-morpholin-4-ylprop-2-en-1-one is sourced from PubChem (CID 44579159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).