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

C25H28ClF3N4O4S — CID 91198518

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

5-chloro-N-[(2R)-2-[cyclobutyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 91198518) has the molecular formula C25H28ClF3N4O4S and a molecular weight of 573.04 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[cyclobutyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[cyclobutyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 91198518
• Molecular Formula: C25H28ClF3N4O4S
• Molecular Weight: 573.04 g/mol
• Exact Mass: 572.15
• IUPAC Name: 5-chloro-N-[(2R)-2-[cyclobutyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CCN(C1CCC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C25H28ClF3N4O4S/c1-2-32(16-4-3-5-16)19(13-30-24(36)20-8-9-21(26)38-20)23(35)31-15-6-7-18(17(12-15)25(27,28)29)33-10-11-37-14-22(33)34/h6-9,12,16,19H,2-5,10-11,13-14H2,1H3,(H,30,36)(H,31,35)/t19-/m1/s1
• InChIKey: QSKRKUVDYRHTOT-LJQANCHMSA-N
• XLogP: 4.39
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.04
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2R)-2-[cyclobutyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (CID 91198518) is 5-chloro-N-[(2R)-2-[cyclobutyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2R)-2-[cyclobutyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is CCN(C1CCC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1.

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

The InChIKey is QSKRKUVDYRHTOT-LJQANCHMSA-N. The full InChI is InChI=1S/C25H28ClF3N4O4S/c1-2-32(16-4-3-5-16)19(13-30-24(36)20-8-9-21(26)38-20)23(35)31-15-6-7-18(17(12-15)25(27,28)29)33-10-11-37-14-22(33)34/h6-9,12,16,19H,2-5,10-11,13-14H2,1H3,(H,30,36)(H,31,35)/t19-/m1/s1.

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

5-chloro-N-[(2R)-2-[cyclobutyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 573.04 g/mol, XLogP of 4.39, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-[cyclobutyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 91198518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).