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

C25H30ClF3N4O4S — CID 90910044

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

5-chloro-N-[(2R)-2-[2,2-dimethylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 90910044) has the molecular formula C25H30ClF3N4O4S and a molecular weight of 575.05 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-[2,2-dimethylpropyl(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-[2,2-dimethylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 90910044
• Molecular Formula: C25H30ClF3N4O4S
• Molecular Weight: 575.05 g/mol
• Exact Mass: 574.16
• IUPAC Name: 5-chloro-N-[(2R)-2-[2,2-dimethylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CC(C)(C)CN(CC(F)(F)F)[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)cc1
• InChI: InChI=1S/C25H30ClF3N4O4S/c1-24(2,3)14-32(15-25(27,28)29)18(12-30-23(36)19-8-9-20(26)38-19)22(35)31-16-4-6-17(7-5-16)33-10-11-37-13-21(33)34/h4-9,18H,10-15H2,1-3H3,(H,30,36)(H,31,35)/t18-/m1/s1
• InChIKey: KWDHTCOMHKWROZ-GOSISDBHSA-N
• XLogP: 4.41
• 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	575.05
LogP ≤ 5	4.41
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-dimethylpropyl(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-[2,2-dimethylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide (CID 90910044) is 5-chloro-N-[(2R)-2-[2,2-dimethylpropyl(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-[2,2-dimethylpropyl(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-[2,2-dimethylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is CC(C)(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-[2,2-dimethylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide?

The InChIKey is KWDHTCOMHKWROZ-GOSISDBHSA-N. The full InChI is InChI=1S/C25H30ClF3N4O4S/c1-24(2,3)14-32(15-25(27,28)29)18(12-30-23(36)19-8-9-20(26)38-19)22(35)31-16-4-6-17(7-5-16)33-10-11-37-13-21(33)34/h4-9,18H,10-15H2,1-3H3,(H,30,36)(H,31,35)/t18-/m1/s1.

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

5-chloro-N-[(2R)-2-[2,2-dimethylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 575.05 g/mol, XLogP of 4.41, 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-[2,2-dimethylpropyl(2,2,2-trifluoroethyl)amino]-3-oxo-3-[4-(3-oxomorpholin-4-yl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 90910044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).