(2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate

C26H22ClF3N4O5S — CID 87664859

About (2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate

(2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate (PubChem CID 87664859) has the molecular formula C26H22ClF3N4O5S and a molecular weight of 595.00 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate.

Molecular Properties

• Compound Name: (2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
• PubChem CID: 87664859
• Molecular Formula: C26H22ClF3N4O5S
• Molecular Weight: 595.00 g/mol
• Exact Mass: 594.10
• IUPAC Name: (2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate
• SMILES: C[C@H](NCc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2c1)C(=O)OC(=O)C(F)(F)F
• InChI: InChI=1S/C26H22ClF3N4O5S/c1-13(24(36)39-25(37)26(28,29)30)32-11-15-7-8-18-19(9-15)34(12-33-18)21-10-20(22(40-21)23(31)35)38-14(2)16-5-3-4-6-17(16)27/h3-10,12-14,32H,11H2,1-2H3,(H2,31,35)/t13-,14+/m0/s1
• InChIKey: SKCDPGXQYCPLEN-UONOGXRCSA-N
• XLogP: 5.09
• TPSA: 125.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.00
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate?

The IUPAC name of (2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate (CID 87664859) is (2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate.

What is the SMILES notation for (2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate?

The canonical SMILES for (2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate is C[C@H](NCc1ccc2ncn(-c3cc(O[C@H](C)c4ccccc4Cl)c(C(N)=O)s3)c2c1)C(=O)OC(=O)C(F)(F)F.

What is the InChIKey of (2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate?

The InChIKey is SKCDPGXQYCPLEN-UONOGXRCSA-N. The full InChI is InChI=1S/C26H22ClF3N4O5S/c1-13(24(36)39-25(37)26(28,29)30)32-11-15-7-8-18-19(9-15)34(12-33-18)21-10-20(22(40-21)23(31)35)38-14(2)16-5-3-4-6-17(16)27/h3-10,12-14,32H,11H2,1-2H3,(H2,31,35)/t13-,14+/m0/s1.

What are the key properties of (2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate?

(2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate has a molecular weight of 595.00 g/mol, XLogP of 5.09, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,2,2-trifluoroacetyl) (2S)-2-[[3-[5-carbamoyl-4-[(1R)-1-(2-chlorophenyl)ethoxy]thiophen-2-yl]benzimidazol-5-yl]methylamino]propanoate is sourced from PubChem (CID 87664859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).