N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide

C21H20ClF3N4O5S — CID 91127323

About N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide

N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide (PubChem CID 91127323) has the molecular formula C21H20ClF3N4O5S and a molecular weight of 532.93 g/mol. Its IUPAC name is N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide
• PubChem CID: 91127323
• Molecular Formula: C21H20ClF3N4O5S
• Molecular Weight: 532.93 g/mol
• Exact Mass: 532.08
• IUPAC Name: N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide
• SMILES: CC(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F
• InChI: InChI=1S/C21H20ClF3N4O5S/c1-11(30)27-15(9-26-20(33)16-4-5-17(22)35-16)19(32)28-14-3-2-12(8-13(14)21(23,24)25)29-6-7-34-10-18(29)31/h2-5,8,15H,6-7,9-10H2,1H3,(H,26,33)(H,27,30)(H,28,32)/t15-/m0/s1
• InChIKey: AGDCABZVOYABCY-HNNXBMFYSA-N
• XLogP: 2.66
• TPSA: 116.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.93
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide?

The IUPAC name of N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide (CID 91127323) is N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide.

What is the SMILES notation for N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide?

The canonical SMILES for N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide is CC(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F.

What is the InChIKey of N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide?

The InChIKey is AGDCABZVOYABCY-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O5S/c1-11(30)27-15(9-26-20(33)16-4-5-17(22)35-16)19(32)28-14-3-2-12(8-13(14)21(23,24)25)29-6-7-34-10-18(29)31/h2-5,8,15H,6-7,9-10H2,1H3,(H,26,33)(H,27,30)(H,28,32)/t15-/m0/s1.

What are the key properties of N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide?

N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 532.93 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-acetamido-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 91127323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).