(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C42H38F7N5O4 — CID 155038577

About (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 155038577) has the molecular formula C42H38F7N5O4 and a molecular weight of 809.78 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 155038577
• Molecular Formula: C42H38F7N5O4
• Molecular Weight: 809.78 g/mol
• Exact Mass: 809.28
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3c(F)c(F)c(CN4CCCC4)cc3n2CC(F)(F)F)c1C
• InChI: InChI=1S/C42H38F7N5O4/c1-22-26(8-5-10-28(22)38-51-37-32(54(38)21-42(47,48)49)17-25(35(43)36(37)44)19-52-13-3-4-14-52)27-9-6-11-29(23(27)2)39-50-30-16-24(20-53-15-7-12-31(53)40(55)56)33(58-41(45)46)18-34(30)57-39/h5-6,8-11,16-18,31,41H,3-4,7,12-15,19-21H2,1-2H3,(H,55,56)/t31-/m0/s1
• InChIKey: YUVYTILNILXUTP-HKBQPEDESA-N
• XLogP: 9.88
• TPSA: 96.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.78
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 155038577) is (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1c(-c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3c(F)c(F)c(CN4CCCC4)cc3n2CC(F)(F)F)c1C.

What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is YUVYTILNILXUTP-HKBQPEDESA-N. The full InChI is InChI=1S/C42H38F7N5O4/c1-22-26(8-5-10-28(22)38-51-37-32(54(38)21-42(47,48)49)17-25(35(43)36(37)44)19-52-13-3-4-14-52)27-9-6-11-29(23(27)2)39-50-30-16-24(20-53-15-7-12-31(53)40(55)56)33(58-41(45)46)18-34(30)57-39/h5-6,8-11,16-18,31,41H,3-4,7,12-15,19-21H2,1-2H3,(H,55,56)/t31-/m0/s1.

What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 809.78 g/mol, XLogP of 9.88, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[[6-(difluoromethoxy)-2-[3-[3-[4,5-difluoro-6-(pyrrolidin-1-ylmethyl)-1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]-2-methylphenyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 155038577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).