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

C24H24F3N5O4S — CID 175300677

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

[(3R)-1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate (PubChem CID 175300677) has the molecular formula C24H24F3N5O4S and a molecular weight of 535.55 g/mol. Its IUPAC name is [(3R)-1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate.

Molecular Properties

• Compound Name: [(3R)-1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
• PubChem CID: 175300677
• Molecular Formula: C24H24F3N5O4S
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.15
• IUPAC Name: [(3R)-1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate
• SMILES: COc1cc(C(=O)N2CCC[C@@H](OC(N)=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)35-2)21(33)31-6-3-4-15(11-31)36-23(28)34/h5,7-10,15H,3-4,6,11-12H2,1-2H3,(H2,28,34)/t15-/m1/s1
• InChIKey: XDCUDSFFAFMUJK-OAHLLOKOSA-N
• XLogP: 4.53
• TPSA: 104.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [(3R)-1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate (CID 175300677) is [(3R)-1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate.

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

The canonical SMILES for [(3R)-1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate is COc1cc(C(=O)N2CCC[C@@H](OC(N)=O)C2)cc2nc(-c3cc4ccsc4n3CC(F)(F)F)n(C)c12.

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

The InChIKey is XDCUDSFFAFMUJK-OAHLLOKOSA-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)35-2)21(33)31-6-3-4-15(11-31)36-23(28)34/h5,7-10,15H,3-4,6,11-12H2,1-2H3,(H2,28,34)/t15-/m1/s1.

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

[(3R)-1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate has a molecular weight of 535.55 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[7-methoxy-1-methyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-b]pyrrol-5-yl]benzimidazole-5-carbonyl]piperidin-3-yl] carbamate is sourced from PubChem (CID 175300677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).