5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide

C21H22ClF3N4O4S — CID 91141516

About 5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide

5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 91141516) has the molecular formula C21H22ClF3N4O4S and a molecular weight of 518.95 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 91141516
• Molecular Formula: C21H22ClF3N4O4S
• Molecular Weight: 518.95 g/mol
• Exact Mass: 518.10
• IUPAC Name: 5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CN(C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F
• InChI: InChI=1S/C21H22ClF3N4O4S/c1-28(2)15(10-26-20(32)16-5-6-17(22)34-16)19(31)27-14-4-3-12(9-13(14)21(23,24)25)29-7-8-33-11-18(29)30/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,26,32)(H,27,31)/t15-/m0/s1
• InChIKey: GUXLUJYVBZRAJW-HNNXBMFYSA-N
• XLogP: 3.08
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.95
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (CID 91141516) is 5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide.

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

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

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

The InChIKey is GUXLUJYVBZRAJW-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H22ClF3N4O4S/c1-28(2)15(10-26-20(32)16-5-6-17(22)34-16)19(31)27-14-4-3-12(9-13(14)21(23,24)25)29-7-8-33-11-18(29)30/h3-6,9,15H,7-8,10-11H2,1-2H3,(H,26,32)(H,27,31)/t15-/m0/s1.

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

5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 518.95 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-2-(dimethylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 91141516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).