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

C23H24ClF5N4O4S — CID 90926805

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

5-chloro-N-[(2R)-2-[2,2-difluoroethyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 90926805) has the molecular formula C23H24ClF5N4O4S and a molecular weight of 582.98 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 90926805
• Molecular Formula: C23H24ClF5N4O4S
• Molecular Weight: 582.98 g/mol
• Exact Mass: 582.11
• IUPAC Name: 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CCN(CC(F)F)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F
• InChI: InChI=1S/C23H24ClF5N4O4S/c1-2-32(11-19(25)26)16(10-30-22(36)17-5-6-18(24)38-17)21(35)31-15-4-3-13(9-14(15)23(27,28)29)33-7-8-37-12-20(33)34/h3-6,9,16,19H,2,7-8,10-12H2,1H3,(H,30,36)(H,31,35)/t16-/m1/s1
• InChIKey: YQZZTGUDCQBNSW-MRXNPFEDSA-N
• XLogP: 4.11
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.98
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (CID 90926805) is 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(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-[(2R)-2-[2,2-difluoroethyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-[2,2-difluoroethyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is CCN(CC(F)F)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1C(F)(F)F.

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

The InChIKey is YQZZTGUDCQBNSW-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H24ClF5N4O4S/c1-2-32(11-19(25)26)16(10-30-22(36)17-5-6-18(24)38-17)21(35)31-15-4-3-13(9-14(15)23(27,28)29)33-7-8-37-12-20(33)34/h3-6,9,16,19H,2,7-8,10-12H2,1H3,(H,30,36)(H,31,35)/t16-/m1/s1.

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

5-chloro-N-[(2R)-2-[2,2-difluoroethyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 582.98 g/mol, XLogP of 4.11, 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-[2,2-difluoroethyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-2-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 90926805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).