(3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C42H39F5N4O5 — CID 156788294

About (3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 156788294) has the molecular formula C42H39F5N4O5 and a molecular weight of 774.79 g/mol. Its IUPAC name is (3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 156788294
• Molecular Formula: C42H39F5N4O5
• Molecular Weight: 774.79 g/mol
• Exact Mass: 774.28
• IUPAC Name: (3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1c(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)C4)cc(C(F)(F)F)c3o2)c1C
• InChI: InChI=1S/C42H39F5N4O5/c1-22-10-12-50(18-22)19-25-14-32(42(45,46)47)37-34(15-25)49-39(56-37)31-9-5-7-29(24(31)3)28-6-4-8-30(23(28)2)38-48-33-16-27(21-51-13-11-26(20-51)40(52)53)35(55-41(43)44)17-36(33)54-38/h4-9,14-17,22,26,41H,10-13,18-21H2,1-3H3,(H,52,53)/t22?,26-/m0/s1
• InChIKey: BMRNHPFIGDFDRL-XGCAABAXSA-N
• XLogP: 9.96
• 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	774.79
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 156788294) is (3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1c(-c2nc3cc(CN4CC[C@H](C(=O)O)C4)c(OC(F)F)cc3o2)cccc1-c1cccc(-c2nc3cc(CN4CCC(C)C4)cc(C(F)(F)F)c3o2)c1C.

What is the InChIKey of (3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is BMRNHPFIGDFDRL-XGCAABAXSA-N. The full InChI is InChI=1S/C42H39F5N4O5/c1-22-10-12-50(18-22)19-25-14-32(42(45,46)47)37-34(15-25)49-39(56-37)31-9-5-7-29(24(31)3)28-6-4-8-30(23(28)2)38-48-33-16-27(21-51-13-11-26(20-51)40(52)53)35(55-41(43)44)17-36(33)54-38/h4-9,14-17,22,26,41H,10-13,18-21H2,1-3H3,(H,52,53)/t22?,26-/m0/s1.

What are the key properties of (3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

(3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 774.79 g/mol, XLogP of 9.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[[6-(difluoromethoxy)-2-[2-methyl-3-[2-methyl-3-[5-[(3-methylpyrrolidin-1-yl)methyl]-7-(trifluoromethyl)-1,3-benzoxazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 156788294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).