5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide

C20H19ClF4N4O4S — CID 91608656

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

5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide (PubChem CID 91608656) has the molecular formula C20H19ClF4N4O4S and a molecular weight of 522.91 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide
• PubChem CID: 91608656
• Molecular Formula: C20H19ClF4N4O4S
• Molecular Weight: 522.91 g/mol
• Exact Mass: 522.08
• IUPAC Name: 5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@H](NCC(F)(F)F)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)c1ccc(Cl)s1
• InChI: InChI=1S/C20H19ClF4N4O4S/c21-16-4-3-15(34-16)19(32)26-8-13(27-10-20(23,24)25)18(31)28-11-1-2-14(12(22)7-11)29-5-6-33-9-17(29)30/h1-4,7,13,27H,5-6,8-10H2,(H,26,32)(H,28,31)/t13-/m0/s1
• InChIKey: NJYZYEXPMICODL-ZDUSSCGKSA-N
• XLogP: 2.79
• TPSA: 99.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.91
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide (CID 91608656) is 5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide is O=C(NC[C@H](NCC(F)(F)F)C(=O)Nc1ccc(N2CCOCC2=O)c(F)c1)c1ccc(Cl)s1.

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

The InChIKey is NJYZYEXPMICODL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H19ClF4N4O4S/c21-16-4-3-15(34-16)19(32)26-8-13(27-10-20(23,24)25)18(31)28-11-1-2-14(12(22)7-11)29-5-6-33-9-17(29)30/h1-4,7,13,27H,5-6,8-10H2,(H,26,32)(H,28,31)/t13-/m0/s1.

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

5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide has a molecular weight of 522.91 g/mol, XLogP of 2.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2S)-3-[3-fluoro-4-(3-oxomorpholin-4-yl)anilino]-3-oxo-2-(2,2,2-trifluoroethylamino)propyl]thiophene-2-carboxamide is sourced from PubChem (CID 91608656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).