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

C24H26ClF3N4O4S — CID 91049364

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

5-chloro-N-[(2R)-2-[cyclopropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 91049364) has the molecular formula C24H26ClF3N4O4S and a molecular weight of 559.01 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[cyclopropyl(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-[cyclopropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 91049364
• Molecular Formula: C24H26ClF3N4O4S
• Molecular Weight: 559.01 g/mol
• Exact Mass: 558.13
• IUPAC Name: 5-chloro-N-[(2R)-2-[cyclopropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CCN(C1CC1)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C24H26ClF3N4O4S/c1-2-31(15-4-5-15)18(12-29-23(35)19-7-8-20(25)37-19)22(34)30-14-3-6-17(16(11-14)24(26,27)28)32-9-10-36-13-21(32)33/h3,6-8,11,15,18H,2,4-5,9-10,12-13H2,1H3,(H,29,35)(H,30,34)/t18-/m1/s1
• InChIKey: RCDMLKZMJYJLLH-GOSISDBHSA-N
• XLogP: 4.00
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• 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-[(2R)-2-[cyclopropyl(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-[cyclopropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (CID 91049364) is 5-chloro-N-[(2R)-2-[cyclopropyl(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-[cyclopropyl(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-[cyclopropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is CCN(C1CC1)[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-[cyclopropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide?

The InChIKey is RCDMLKZMJYJLLH-GOSISDBHSA-N. The full InChI is InChI=1S/C24H26ClF3N4O4S/c1-2-31(15-4-5-15)18(12-29-23(35)19-7-8-20(25)37-19)22(34)30-14-3-6-17(16(11-14)24(26,27)28)32-9-10-36-13-21(32)33/h3,6-8,11,15,18H,2,4-5,9-10,12-13H2,1H3,(H,29,35)(H,30,34)/t18-/m1/s1.

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

5-chloro-N-[(2R)-2-[cyclopropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 559.01 g/mol, XLogP of 4.00, 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-[cyclopropyl(ethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 91049364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).