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

C30H33F2NO4 — CID 46932468

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

3-fluoro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid (PubChem CID 46932468) has the molecular formula C30H33F2NO4 and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-fluoro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 3-fluoro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
• PubChem CID: 46932468
• Molecular Formula: C30H33F2NO4
• Molecular Weight: 509.59 g/mol
• Exact Mass: 509.24
• IUPAC Name: 3-fluoro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid
• SMILES: Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)cc2F)cc1F
• InChI: InChI=1S/C30H33F2NO4/c1-19-9-10-21(15-28(19)31)14-23-6-5-13-33(23)17-24(34)18-37-20(2)25-7-3-4-8-26(25)27-12-11-22(30(35)36)16-29(27)32/h3-4,7-12,15-16,20,23-24,34H,5-6,13-14,17-18H2,1-2H3,(H,35,36)/t20-,23+,24-/m1/s1
• InChIKey: CJTMXJXMJCYJJM-FGCOXFRFSA-N
• XLogP: 5.78
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.59
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-fluoro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid (CID 46932468) is 3-fluoro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid.

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

The canonical SMILES for 3-fluoro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid is Cc1ccc(C[C@@H]2CCCN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)cc2F)cc1F.

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

The InChIKey is CJTMXJXMJCYJJM-FGCOXFRFSA-N. The full InChI is InChI=1S/C30H33F2NO4/c1-19-9-10-21(15-28(19)31)14-23-6-5-13-33(23)17-24(34)18-37-20(2)25-7-3-4-8-26(25)27-12-11-22(30(35)36)16-29(27)32/h3-4,7-12,15-16,20,23-24,34H,5-6,13-14,17-18H2,1-2H3,(H,35,36)/t20-,23+,24-/m1/s1.

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

3-fluoro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid has a molecular weight of 509.59 g/mol, XLogP of 5.78, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-4-[2-[(1R)-1-[(2R)-3-[(2S)-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 46932468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).