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

C21H21ClF3N5O5S — CID 91196594

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

5-chloro-N-[(2R)-2-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (PubChem CID 91196594) has the molecular formula C21H21ClF3N5O5S and a molecular weight of 547.94 g/mol. Its IUPAC name is 5-chloro-N-[(2R)-2-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-chloro-N-[(2R)-2-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• PubChem CID: 91196594
• Molecular Formula: C21H21ClF3N5O5S
• Molecular Weight: 547.94 g/mol
• Exact Mass: 547.09
• IUPAC Name: 5-chloro-N-[(2R)-2-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide
• SMILES: CNC(=O)N[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)Nc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1
• InChI: InChI=1S/C21H21ClF3N5O5S/c1-26-20(34)29-13(9-27-19(33)15-4-5-16(22)36-15)18(32)28-11-2-3-14(12(8-11)21(23,24)25)30-6-7-35-10-17(30)31/h2-5,8,13H,6-7,9-10H2,1H3,(H,27,33)(H,28,32)(H2,26,29,34)/t13-/m1/s1
• InChIKey: IBDNIKHFFHLLGD-CYBMUJFWSA-N
• XLogP: 2.45
• TPSA: 128.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.94
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-chloro-N-[(2R)-2-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide (CID 91196594) is 5-chloro-N-[(2R)-2-(methylcarbamoylamino)-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-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide?

The canonical SMILES for 5-chloro-N-[(2R)-2-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is CNC(=O)N[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-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide?

The InChIKey is IBDNIKHFFHLLGD-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H21ClF3N5O5S/c1-26-20(34)29-13(9-27-19(33)15-4-5-16(22)36-15)18(32)28-11-2-3-14(12(8-11)21(23,24)25)30-6-7-35-10-17(30)31/h2-5,8,13H,6-7,9-10H2,1H3,(H,27,33)(H,28,32)(H2,26,29,34)/t13-/m1/s1.

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

5-chloro-N-[(2R)-2-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide has a molecular weight of 547.94 g/mol, XLogP of 2.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[(2R)-2-(methylcarbamoylamino)-3-oxo-3-[4-(3-oxomorpholin-4-yl)-3-(trifluoromethyl)anilino]propyl]thiophene-2-carboxamide is sourced from PubChem (CID 91196594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).