N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide

C23H24F4N4O3S — CID 134584267

About N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide

N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide (PubChem CID 134584267) has the molecular formula C23H24F4N4O3S and a molecular weight of 512.53 g/mol. Its IUPAC name is N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
• PubChem CID: 134584267
• Molecular Formula: C23H24F4N4O3S
• Molecular Weight: 512.53 g/mol
• Exact Mass: 512.15
• IUPAC Name: N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide
• SMILES: CCc1ccc(N(Cc2ccc(C(=O)NNC(=O)C(F)(F)F)cc2F)C(=O)N2CCSCC2)cc1
• InChI: InChI=1S/C23H24F4N4O3S/c1-2-15-3-7-18(8-4-15)31(22(34)30-9-11-35-12-10-30)14-17-6-5-16(13-19(17)24)20(32)28-29-21(33)23(25,26)27/h3-8,13H,2,9-12,14H2,1H3,(H,28,32)(H,29,33)
• InChIKey: PRZVSIQXNBDASV-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 81.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.53
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?

The IUPAC name of N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide (CID 134584267) is N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide.

What is the SMILES notation for N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?

The canonical SMILES for N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide is CCc1ccc(N(Cc2ccc(C(=O)NNC(=O)C(F)(F)F)cc2F)C(=O)N2CCSCC2)cc1.

What is the InChIKey of N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?

The InChIKey is PRZVSIQXNBDASV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F4N4O3S/c1-2-15-3-7-18(8-4-15)31(22(34)30-9-11-35-12-10-30)14-17-6-5-16(13-19(17)24)20(32)28-29-21(33)23(25,26)27/h3-8,13H,2,9-12,14H2,1H3,(H,28,32)(H,29,33).

What are the key properties of N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide?

N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide has a molecular weight of 512.53 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-ethylphenyl)-N-[[2-fluoro-4-[[(2,2,2-trifluoroacetyl)amino]carbamoyl]phenyl]methyl]thiomorpholine-4-carboxamide is sourced from PubChem (CID 134584267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).