[1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

C24H24F3N5O4S — CID 155433372

About [1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid

[1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (PubChem CID 155433372) has the molecular formula C24H24F3N5O4S and a molecular weight of 535.55 g/mol. Its IUPAC name is [1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• PubChem CID: 155433372
• Molecular Formula: C24H24F3N5O4S
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.15
• IUPAC Name: [1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
• SMILES: COc1cc(C(=O)N2CCCC(NC(=O)O)C2)cc2nc(-c3cc4ccsc4n3CC(F)(F)F)n(C)c12
• InChI: InChI=1S/C24H24F3N5O4S/c1-30-19-16(29-20(30)17-9-13-5-7-37-22(13)32(17)12-24(25,26)27)8-14(10-18(19)36-2)21(33)31-6-3-4-15(11-31)28-23(34)35/h5,7-10,15,28H,3-4,6,11-12H2,1-2H3,(H,34,35)
• InChIKey: WYVLIPXRYGCGLP-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 101.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The IUPAC name of [1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid (CID 155433372) is [1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid.

What is the SMILES notation for [1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The canonical SMILES for [1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is COc1cc(C(=O)N2CCCC(NC(=O)O)C2)cc2nc(-c3cc4ccsc4n3CC(F)(F)F)n(C)c12.

What is the InChIKey of [1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

The InChIKey is WYVLIPXRYGCGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4S/c1-30-19-16(29-20(30)17-9-13-5-7-37-22(13)32(17)12-24(25,26)27)8-14(10-18(19)36-2)21(33)31-6-3-4-15(11-31)28-23(34)35/h5,7-10,15,28H,3-4,6,11-12H2,1-2H3,(H,34,35).

What are the key properties of [1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid?

[1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid has a molecular weight of 535.55 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 155433372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).