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

C26H32ClF3N4O4S — CID 91233938

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

5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 91233938) has the molecular formula C26H32ClF3N4O4S and a molecular weight of 589.08 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 91233938
• Molecular Formula: C26H32ClF3N4O4S
• Molecular Weight: 589.08 g/mol
• Exact Mass: 588.18
• IUPAC Name: 5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CCN(CC(C)(C)C)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F
• InChI: InChI=1S/C26H32ClF3N4O4S/c1-5-33(15-25(2,3)4)19(13-31-24(37)20-8-9-21(27)39-20)23(36)32-18-7-6-16(12-17(18)26(28,29)30)34-10-11-38-14-22(34)35/h6-9,12,19H,5,10-11,13-15H2,1-4H3,(H,31,37)(H,32,36)/t19-/m0/s1
• InChIKey: WICSSDVEAKLOLW-IBGZPJMESA-N
• XLogP: 4.89
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.08
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (CID 91233938) is 5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-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-[2,2-dimethylpropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is CCN(CC(C)(C)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-[2,2-dimethylpropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide?

The InChIKey is WICSSDVEAKLOLW-IBGZPJMESA-N. The full InChI is InChI=1S/C26H32ClF3N4O4S/c1-5-33(15-25(2,3)4)19(13-31-24(37)20-8-9-21(27)39-20)23(36)32-18-7-6-16(12-17(18)26(28,29)30)34-10-11-38-14-22(34)35/h6-9,12,19H,5,10-11,13-15H2,1-4H3,(H,31,37)(H,32,36)/t19-/m0/s1.

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

5-chloro-N-[(2S)-2-[2,2-dimethylpropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 589.08 g/mol, XLogP of 4.89, 9 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-[2,2-dimethylpropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 91233938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).