(E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide

C23H23ClF6N4OS — CID 142981440

About (E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide

(E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide (PubChem CID 142981440) has the molecular formula C23H23ClF6N4OS and a molecular weight of 552.97 g/mol. Its IUPAC name is (E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide
• PubChem CID: 142981440
• Molecular Formula: C23H23ClF6N4OS
• Molecular Weight: 552.97 g/mol
• Exact Mass: 552.12
• IUPAC Name: (E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide
• SMILES: CN(C(=O)/C(N)=C(/NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCSCC1)c1ccccc1Cl
• InChI: InChI=1S/C23H23ClF6N4OS/c1-33(18-5-3-2-4-17(18)24)21(35)19(31)20(34-6-8-36-9-7-34)32-13-14-10-15(22(25,26)27)12-16(11-14)23(28,29)30/h2-5,10-12,32H,6-9,13,31H2,1H3/b20-19+
• InChIKey: WRSSNBKJKWPHLF-FMQUCBEESA-N
• XLogP: 5.31
• TPSA: 61.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.97
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide?

The IUPAC name of (E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide (CID 142981440) is (E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide.

What is the SMILES notation for (E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide?

The canonical SMILES for (E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide is CN(C(=O)/C(N)=C(/NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCSCC1)c1ccccc1Cl.

What is the InChIKey of (E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide?

The InChIKey is WRSSNBKJKWPHLF-FMQUCBEESA-N. The full InChI is InChI=1S/C23H23ClF6N4OS/c1-33(18-5-3-2-4-17(18)24)21(35)19(31)20(34-6-8-36-9-7-34)32-13-14-10-15(22(25,26)27)12-16(11-14)23(28,29)30/h2-5,10-12,32H,6-9,13,31H2,1H3/b20-19+.

What are the key properties of (E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide?

(E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide has a molecular weight of 552.97 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-N-(2-chlorophenyl)-N-methyl-3-thiomorpholin-4-ylprop-2-enamide is sourced from PubChem (CID 142981440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).