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

C29H30F3N5O6S — CID 59769501

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

tert-butyl [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl carbonate (PubChem CID 59769501) has the molecular formula C29H30F3N5O6S and a molecular weight of 633.65 g/mol. Its IUPAC name is tert-butyl [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl carbonate.

Molecular Properties

• Compound Name: tert-butyl [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl carbonate
• PubChem CID: 59769501
• Molecular Formula: C29H30F3N5O6S
• Molecular Weight: 633.65 g/mol
• Exact Mass: 633.19
• IUPAC Name: tert-butyl [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl carbonate
• SMILES: Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)c1ncccc1COC(=O)OC(C)(C)C
• InChI: InChI=1S/C29H30F3N5O6S/c1-18-21(33-14-12-23(18)42-17-29(30,31)32)16-44(40)25-35-20-10-6-7-11-22(20)37(25)26(38)36(5)24-19(9-8-13-34-24)15-41-27(39)43-28(2,3)4/h6-14H,15-17H2,1-5H3/t44-/m1/s1
• InChIKey: XFQXESVKPCDQQQ-USYZEHPZSA-N
• XLogP: 5.94
• TPSA: 125.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.65
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of tert-butyl [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl carbonate (CID 59769501) is tert-butyl [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl carbonate.

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

The canonical SMILES for tert-butyl [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl carbonate is Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N(C)c1ncccc1COC(=O)OC(C)(C)C.

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

The InChIKey is XFQXESVKPCDQQQ-USYZEHPZSA-N. The full InChI is InChI=1S/C29H30F3N5O6S/c1-18-21(33-14-12-23(18)42-17-29(30,31)32)16-44(40)25-35-20-10-6-7-11-22(20)37(25)26(38)36(5)24-19(9-8-13-34-24)15-41-27(39)43-28(2,3)4/h6-14H,15-17H2,1-5H3/t44-/m1/s1.

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

tert-butyl [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl carbonate has a molecular weight of 633.65 g/mol, XLogP of 5.94, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl [2-[methyl-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]amino]-3-pyridinyl]methyl carbonate is sourced from PubChem (CID 59769501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).