3-[4-fluoro-2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]phenyl]propanoic acid

C27H35F2NO4 — CID 67423791

About 3-[4-fluoro-2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]phenyl]propanoic acid

3-[4-fluoro-2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]phenyl]propanoic acid (PubChem CID 67423791) has the molecular formula C27H35F2NO4 and a molecular weight of 475.58 g/mol. Its IUPAC name is 3-[4-fluoro-2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-fluoro-2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]phenyl]propanoic acid
• PubChem CID: 67423791
• Molecular Formula: C27H35F2NO4
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.25
• IUPAC Name: 3-[4-fluoro-2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]phenyl]propanoic acid
• SMILES: CC[C@@H](OC[C@@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1)c1cc(F)ccc1CCC(=O)O
• InChI: InChI=1S/C27H35F2NO4/c1-3-26(24-15-21(28)10-8-20(24)9-11-27(32)33)34-17-23(31)16-30-12-4-5-22(30)13-19-7-6-18(2)25(29)14-19/h6-8,10,14-15,22-23,26,31H,3-5,9,11-13,16-17H2,1-2H3,(H,32,33)/t22-,23-,26+/m0/s1
• InChIKey: NEFFKCWDRRQZAB-JCYRPKCISA-N
• XLogP: 4.83
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[4-fluoro-2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]phenyl]propanoic acid (CID 67423791) is 3-[4-fluoro-2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-fluoro-2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]phenyl]propanoic acid is CC[C@@H](OC[C@@H](O)CN1CCC[C@H]1Cc1ccc(C)c(F)c1)c1cc(F)ccc1CCC(=O)O.

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

The InChIKey is NEFFKCWDRRQZAB-JCYRPKCISA-N. The full InChI is InChI=1S/C27H35F2NO4/c1-3-26(24-15-21(28)10-8-20(24)9-11-27(32)33)34-17-23(31)16-30-12-4-5-22(30)13-19-7-6-18(2)25(29)14-19/h6-8,10,14-15,22-23,26,31H,3-5,9,11-13,16-17H2,1-2H3,(H,32,33)/t22-,23-,26+/m0/s1.

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

3-[4-fluoro-2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]phenyl]propanoic acid has a molecular weight of 475.58 g/mol, XLogP of 4.83, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-fluoro-2-[(1R)-1-[(2S)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]propyl]phenyl]propanoic acid is sourced from PubChem (CID 67423791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).