(2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

C41H38F6N4O5 — CID 175409603

About (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid

(2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (PubChem CID 175409603) has the molecular formula C41H38F6N4O5 and a molecular weight of 780.77 g/mol. Its IUPAC name is (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 175409603
• Molecular Formula: C41H38F6N4O5
• Molecular Weight: 780.77 g/mol
• Exact Mass: 780.27
• IUPAC Name: (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid
• SMILES: Cc1ccccc1C1=CC=CC(c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)(c2nc3cc(CN4CC(C)(F)C4)cc(C(F)(F)F)c3o2)C1C
• InChI: InChI=1S/C41H38F6N4O5/c1-22-8-4-5-9-26(22)27-10-6-12-40(23(27)2,37-49-30-15-24(18-50-20-39(3,44)21-50)14-28(34(30)56-37)41(45,46)47)36-48-29-16-25(19-51-13-7-11-31(51)35(52)53)32(55-38(42)43)17-33(29)54-36/h4-6,8-10,12,14-17,23,31,38H,7,11,13,18-21H2,1-3H3,(H,52,53)/t23?,31-,40?/m0/s1
• InChIKey: YZNMQVCJOIWFKB-GPLXDECNSA-N
• XLogP: 9.07
• TPSA: 105.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.77
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The IUPAC name of (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid (CID 175409603) is (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid.

What is the SMILES notation for (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The canonical SMILES for (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is Cc1ccccc1C1=CC=CC(c2nc3cc(CN4CCC[C@H]4C(=O)O)c(OC(F)F)cc3o2)(c2nc3cc(CN4CC(C)(F)C4)cc(C(F)(F)F)c3o2)C1C.

What is the InChIKey of (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

The InChIKey is YZNMQVCJOIWFKB-GPLXDECNSA-N. The full InChI is InChI=1S/C41H38F6N4O5/c1-22-8-4-5-9-26(22)27-10-6-12-40(23(27)2,37-49-30-15-24(18-50-20-39(3,44)21-50)14-28(34(30)56-37)41(45,46)47)36-48-29-16-25(19-51-13-7-11-31(51)35(52)53)32(55-38(42)43)17-33(29)54-36/h4-6,8-10,12,14-17,23,31,38H,7,11,13,18-21H2,1-3H3,(H,52,53)/t23?,31-,40?/m0/s1.

What are the key properties of (2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid?

(2S)-1-[[6-(difluoromethoxy)-2-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 780.77 g/mol, XLogP of 9.07, 10 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-[1-[5-[(3-fluoro-3-methylazetidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]-6-methyl-5-(2-methylphenyl)cyclohexa-2,4-dien-1-yl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 175409603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).