4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

C31H35F2NO4 — CID 46931351

About 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid

4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 46931351) has the molecular formula C31H35F2NO4 and a molecular weight of 523.62 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• PubChem CID: 46931351
• Molecular Formula: C31H35F2NO4
• Molecular Weight: 523.62 g/mol
• Exact Mass: 523.25
• IUPAC Name: 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• SMILES: Cc1ccc(C[C@@H]2C[C@@H](F)CN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F
• InChI: InChI=1S/C31H35F2NO4/c1-19-8-9-22(14-30(19)33)13-25-15-24(32)16-34(25)17-26(35)18-38-21(3)28-6-4-5-7-29(28)23-10-11-27(31(36)37)20(2)12-23/h4-12,14,21,24-26,35H,13,15-18H2,1-3H3,(H,36,37)/t21-,24-,25-,26-/m1/s1
• InChIKey: JPFWEEAFWHMBTR-JLZPKONASA-N
• XLogP: 5.90
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.62
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

The IUPAC name of 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 46931351) is 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid.

What is the SMILES notation for 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

The canonical SMILES for 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1ccc(C[C@@H]2C[C@@H](F)CN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F.

What is the InChIKey of 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

The InChIKey is JPFWEEAFWHMBTR-JLZPKONASA-N. The full InChI is InChI=1S/C31H35F2NO4/c1-19-8-9-22(14-30(19)33)13-25-15-24(32)16-34(25)17-26(35)18-38-21(3)28-6-4-5-7-29(28)23-10-11-27(31(36)37)20(2)12-23/h4-12,14,21,24-26,35H,13,15-18H2,1-3H3,(H,36,37)/t21-,24-,25-,26-/m1/s1.

What are the key properties of 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 523.62 g/mol, XLogP of 5.90, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(1R)-1-[(2R)-3-[(2R,4R)-4-fluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 46931351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).