5-chloro-N-[(2R)-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

C24H28ClF3N4O4S — CID 91148235

About 5-chloro-N-[(2R)-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide

5-chloro-N-[(2R)-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 91148235) has the molecular formula C24H28ClF3N4O4S and a molecular weight of 561.03 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 91148235
• Molecular Formula: C24H28ClF3N4O4S
• Molecular Weight: 561.03 g/mol
• Exact Mass: 560.15
• IUPAC Name: 5-chloro-N-[(2R)-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CC(C)CN(CC(F)(F)F)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
• InChI: InChI=1S/C24H28ClF3N4O4S/c1-15(2)12-31(14-24(26,27)28)18(11-29-23(35)19-7-8-20(25)37-19)22(34)30-16-3-5-17(6-4-16)32-9-10-36-13-21(32)33/h3-8,15,18H,9-14H2,1-2H3,(H,29,35)(H,30,34)/t18-/m1/s1
• InChIKey: FBJFHXPOOIUSDD-GOSISDBHSA-N
• XLogP: 4.02
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.03
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2R)-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (CID 91148235) is 5-chloro-N-[(2R)-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide.

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

The canonical SMILES for 5-chloro-N-[(2R)-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is CC(C)CN(CC(F)(F)F)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1.

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

The InChIKey is FBJFHXPOOIUSDD-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28ClF3N4O4S/c1-15(2)12-31(14-24(26,27)28)18(11-29-23(35)19-7-8-20(25)37-19)22(34)30-16-3-5-17(6-4-16)32-9-10-36-13-21(32)33/h3-8,15,18H,9-14H2,1-2H3,(H,29,35)(H,30,34)/t18-/m1/s1.

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

5-chloro-N-[(2R)-2-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 561.03 g/mol, XLogP of 4.02, 10 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-[2-methylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 91148235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).