bis[[4-tert-butyl-2-[[4-methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl] carbonate

C57H58F6N10O9S2 — CID 141237075

About bis[[4-tert-butyl-2-[[4-methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl] carbonate

bis[[4-tert-butyl-2-[[4-methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl] carbonate (PubChem CID 141237075) has the molecular formula C57H58F6N10O9S2 and a molecular weight of 1205.27 g/mol. Its IUPAC name is bis[[4-tert-butyl-2-[[4-methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl] carbonate.

Molecular Properties

• Compound Name: bis[[4-tert-butyl-2-[[4-methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl] carbonate
• PubChem CID: 141237075
• Molecular Formula: C57H58F6N10O9S2
• Molecular Weight: 1205.27 g/mol
• Exact Mass: 1204.37
• IUPAC Name: bis[[4-tert-butyl-2-[[4-methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl] carbonate
• SMILES: Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2c(C)cccc2n1C(=O)Nc1nccc(C(C)(C)C)c1COC(=O)OCc1c(C(C)(C)C)ccnc1NC(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2c(C)cccc21
• InChI: InChI=1S/C57H58F6N10O9S2/c1-31-13-11-15-41-45(31)68-51(83(77)27-39-33(3)43(19-23-64-39)81-29-56(58,59)60)72(41)49(74)70-47-35(37(17-21-66-47)54(5,6)7)25-79-53(76)80-26-36-38(55(8,9)10)18-22-67-48(36)71-50(75)73-42-16-12-14-32(2)46(42)69-52(73)84(78)28-40-34(4)44(20-24-65-40)82-30-57(61,62)63/h11-24H,25-30H2,1-10H3,(H,66,70,74)(H,67,71,75)
• InChIKey: DWJJYFODZZUWSY-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 233.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.27
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

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

The IUPAC name of bis[[4-tert-butyl-2-[[4-methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl] carbonate (CID 141237075) is bis[[4-tert-butyl-2-[[4-methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl] carbonate.

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

The canonical SMILES for bis[[4-tert-butyl-2-[[4-methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl] carbonate is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2c(C)cccc2n1C(=O)Nc1nccc(C(C)(C)C)c1COC(=O)OCc1c(C(C)(C)C)ccnc1NC(=O)n1c(S(=O)Cc2nccc(OCC(F)(F)F)c2C)nc2c(C)cccc21.

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

The InChIKey is DWJJYFODZZUWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58F6N10O9S2/c1-31-13-11-15-41-45(31)68-51(83(77)27-39-33(3)43(19-23-64-39)81-29-56(58,59)60)72(41)49(74)70-47-35(37(17-21-66-47)54(5,6)7)25-79-53(76)80-26-36-38(55(8,9)10)18-22-67-48(36)71-50(75)73-42-16-12-14-32(2)46(42)69-52(73)84(78)28-40-34(4)44(20-24-65-40)82-30-57(61,62)63/h11-24H,25-30H2,1-10H3,(H,66,70,74)(H,67,71,75).

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

bis[[4-tert-butyl-2-[[4-methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl] carbonate has a molecular weight of 1205.27 g/mol, XLogP of 12.31, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[4-tert-butyl-2-[[4-methyl-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl] carbonate is sourced from PubChem (CID 141237075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).