(3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

C41H37ClF3N5O4 — CID 163708997

About (3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid

(3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 163708997) has the molecular formula C41H37ClF3N5O4 and a molecular weight of 756.23 g/mol. Its IUPAC name is (3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• PubChem CID: 163708997
• Molecular Formula: C41H37ClF3N5O4
• Molecular Weight: 756.23 g/mol
• Exact Mass: 755.25
• IUPAC Name: (3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
• SMILES: Cc1cc(/C=C/c2nccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(Cl)c5o4)c3C)c2C#N)c(C(F)(F)F)cc1CN1CC[C@@H](O)C1
• InChI: InChI=1S/C41H37ClF3N5O4/c1-23-14-26(34(41(43,44)45)17-28(23)21-50-13-10-29(51)22-50)6-7-36-33(18-46)32(8-11-47-36)30-4-3-5-31(24(30)2)39-48-37-16-25(15-35(42)38(37)54-39)19-49-12-9-27(20-49)40(52)53/h3-8,11,14-17,27,29,51H,9-10,12-13,19-22H2,1-2H3,(H,52,53)/b7-6+/t27-,29-/m1/s1
• InChIKey: KHOHABPOSMIMIA-OBUYLYJFSA-N
• XLogP: 8.36
• TPSA: 126.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.23
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The IUPAC name of (3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid (CID 163708997) is (3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid.

What is the SMILES notation for (3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The canonical SMILES for (3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is Cc1cc(/C=C/c2nccc(-c3cccc(-c4nc5cc(CN6CC[C@@H](C(=O)O)C6)cc(Cl)c5o4)c3C)c2C#N)c(C(F)(F)F)cc1CN1CC[C@@H](O)C1.

What is the InChIKey of (3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

The InChIKey is KHOHABPOSMIMIA-OBUYLYJFSA-N. The full InChI is InChI=1S/C41H37ClF3N5O4/c1-23-14-26(34(41(43,44)45)17-28(23)21-50-13-10-29(51)22-50)6-7-36-33(18-46)32(8-11-47-36)30-4-3-5-31(24(30)2)39-48-37-16-25(15-35(42)38(37)54-39)19-49-12-9-27(20-49)40(52)53/h3-8,11,14-17,27,29,51H,9-10,12-13,19-22H2,1-2H3,(H,52,53)/b7-6+/t27-,29-/m1/s1.

What are the key properties of (3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid?

(3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 756.23 g/mol, XLogP of 8.36, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[[7-chloro-2-[3-[3-cyano-2-[(E)-2-[4-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5-methyl-2-(trifluoromethyl)phenyl]ethenyl]-4-pyridinyl]-2-methylphenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 163708997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).