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

C24H26ClF3N4O4S — CID 140517755

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

5-chloro-N-[(2S)-2-[cyclobutyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 140517755) has the molecular formula C24H26ClF3N4O4S and a molecular weight of 559.01 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-2-[cyclobutyl(methyl)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-[cyclobutyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 140517755
• Molecular Formula: C24H26ClF3N4O4S
• Molecular Weight: 559.01 g/mol
• Exact Mass: 558.13
• IUPAC Name: 5-chloro-N-[(2S)-2-[cyclobutyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CN(C1CCC1)[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F
• InChI: InChI=1S/C24H26ClF3N4O4S/c1-31(14-3-2-4-14)18(12-29-23(35)19-7-8-20(25)37-19)22(34)30-17-6-5-15(11-16(17)24(26,27)28)32-9-10-36-13-21(32)33/h5-8,11,14,18H,2-4,9-10,12-13H2,1H3,(H,29,35)(H,30,34)/t18-/m0/s1
• InChIKey: DKDWCBUYTLAFBC-SFHVURJKSA-N
• XLogP: 4.00
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.01
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-2-[cyclobutyl(methyl)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-[cyclobutyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (CID 140517755) is 5-chloro-N-[(2S)-2-[cyclobutyl(methyl)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-[cyclobutyl(methyl)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-[cyclobutyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is CN(C1CCC1)[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-[cyclobutyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide?

The InChIKey is DKDWCBUYTLAFBC-SFHVURJKSA-N. The full InChI is InChI=1S/C24H26ClF3N4O4S/c1-31(14-3-2-4-14)18(12-29-23(35)19-7-8-20(25)37-19)22(34)30-17-6-5-15(11-16(17)24(26,27)28)32-9-10-36-13-21(32)33/h5-8,11,14,18H,2-4,9-10,12-13H2,1H3,(H,29,35)(H,30,34)/t18-/m0/s1.

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

5-chloro-N-[(2S)-2-[cyclobutyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 559.01 g/mol, XLogP of 4.00, 8 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-[cyclobutyl(methyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 140517755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).