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

C23H24ClF3N4O4S — CID 91542218

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

5-chloro-N-[(2R)-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 91542218) has the molecular formula C23H24ClF3N4O4S and a molecular weight of 544.98 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[cyclopropyl(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-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 91542218
• Molecular Formula: C23H24ClF3N4O4S
• Molecular Weight: 544.98 g/mol
• Exact Mass: 544.12
• IUPAC Name: 5-chloro-N-[(2R)-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• SMILES: O=C(NC[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)N(CC(F)(F)F)C1CC1)c1ccc(Cl)s1
• InChI: InChI=1S/C23H24ClF3N4O4S/c24-19-8-7-18(36-19)22(34)28-11-17(31(16-5-6-16)13-23(25,26)27)21(33)29-14-1-3-15(4-2-14)30-9-10-35-12-20(30)32/h1-4,7-8,16-17H,5-6,9-13H2,(H,28,34)(H,29,33)/t17-/m1/s1
• InChIKey: VYFHRROVVGSBJZ-QGZVFWFLSA-N
• XLogP: 3.53
• TPSA: 90.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.98
LogP ≤ 5	3.53
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(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-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (CID 91542218) is 5-chloro-N-[(2R)-2-[cyclopropyl(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-[cyclopropyl(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-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is O=C(NC[C@H](C(=O)Nc1ccc(N2CCOCC2=O)cc1)N(CC(F)(F)F)C1CC1)c1ccc(Cl)s1.

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

The InChIKey is VYFHRROVVGSBJZ-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H24ClF3N4O4S/c24-19-8-7-18(36-19)22(34)28-11-17(31(16-5-6-16)13-23(25,26)27)21(33)29-14-1-3-15(4-2-14)30-9-10-35-12-20(30)32/h1-4,7-8,16-17H,5-6,9-13H2,(H,28,34)(H,29,33)/t17-/m1/s1.

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

5-chloro-N-[(2R)-2-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 544.98 g/mol, XLogP of 3.53, 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(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 91542218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).