bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate

C49H56F6N8O9S2 — CID 141237085

About bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate

bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate (PubChem CID 141237085) has the molecular formula C49H56F6N8O9S2 and a molecular weight of 1079.16 g/mol. Its IUPAC name is bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate.

Molecular Properties

• Compound Name: bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate
• PubChem CID: 141237085
• Molecular Formula: C49H56F6N8O9S2
• Molecular Weight: 1079.16 g/mol
• Exact Mass: 1078.35
• IUPAC Name: bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate
• SMILES: CCN(CCOC(=O)OCCN(CC)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2c(C(C)C)cccc21)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2c(C(C)C)cccc21
• InChI: InChI=1S/C49H56F6N8O9S2/c1-9-60(45(64)62-37-15-11-13-33(29(3)4)41(37)58-43(62)73(67)25-35-31(7)39(17-19-56-35)71-27-48(50,51)52)21-23-69-47(66)70-24-22-61(10-2)46(65)63-38-16-12-14-34(30(5)6)42(38)59-44(63)74(68)26-36-32(8)40(18-20-57-36)72-28-49(53,54)55/h11-20,29-30H,9-10,21-28H2,1-8H3
• InChIKey: GZWPWKQYHIHNOA-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 190.17 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.16
LogP ≤ 5	9.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate?

The IUPAC name of bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate (CID 141237085) is bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate.

What is the SMILES notation for bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate?

The canonical SMILES for bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate is CCN(CCOC(=O)OCCN(CC)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2c(C(C)C)cccc21)C(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2c(C(C)C)cccc21.

What is the InChIKey of bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate?

The InChIKey is GZWPWKQYHIHNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56F6N8O9S2/c1-9-60(45(64)62-37-15-11-13-33(29(3)4)41(37)58-43(62)73(67)25-35-31(7)39(17-19-56-35)71-27-48(50,51)52)21-23-69-47(66)70-24-22-61(10-2)46(65)63-38-16-12-14-34(30(5)6)42(38)59-44(63)74(68)26-36-32(8)40(18-20-57-36)72-28-49(53,54)55/h11-20,29-30H,9-10,21-28H2,1-8H3.

What are the key properties of bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate?

bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate has a molecular weight of 1079.16 g/mol, XLogP of 9.97, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for bis[2-[ethyl-[2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-4-propan-2-ylbenzimidazole-1-carbonyl]amino]ethyl] carbonate is sourced from PubChem (CID 141237085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).