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

C31H34F3NO4 — CID 46932753

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

4-[2-[(1R)-1-[(2R)-3-[(2R)-4,4-difluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (PubChem CID 46932753) has the molecular formula C31H34F3NO4 and a molecular weight of 541.61 g/mol. Its IUPAC name is 4-[2-[(1R)-1-[(2R)-3-[(2R)-4,4-difluoro-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)-4,4-difluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• PubChem CID: 46932753
• Molecular Formula: C31H34F3NO4
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.24
• IUPAC Name: 4-[2-[(1R)-1-[(2R)-3-[(2R)-4,4-difluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid
• SMILES: Cc1ccc(C[C@@H]2CC(F)(F)CN2C[C@@H](O)CO[C@H](C)c2ccccc2-c2ccc(C(=O)O)c(C)c2)cc1F
• InChI: InChI=1S/C31H34F3NO4/c1-19-8-9-22(14-29(19)32)13-24-15-31(33,34)18-35(24)16-25(36)17-39-21(3)27-6-4-5-7-28(27)23-10-11-26(30(37)38)20(2)12-23/h4-12,14,21,24-25,36H,13,15-18H2,1-3H3,(H,37,38)/t21-,24-,25-/m1/s1
• InChIKey: WXQRDJOTHAEZTP-NQHRYMMQSA-N
• XLogP: 6.20
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	6.20
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)-4,4-difluoro-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)-4,4-difluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid (CID 46932753) is 4-[2-[(1R)-1-[(2R)-3-[(2R)-4,4-difluoro-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)-4,4-difluoro-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)-4,4-difluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is Cc1ccc(C[C@@H]2CC(F)(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)-4,4-difluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid?

The InChIKey is WXQRDJOTHAEZTP-NQHRYMMQSA-N. The full InChI is InChI=1S/C31H34F3NO4/c1-19-8-9-22(14-29(19)32)13-24-15-31(33,34)18-35(24)16-25(36)17-39-21(3)27-6-4-5-7-28(27)23-10-11-26(30(37)38)20(2)12-23/h4-12,14,21,24-25,36H,13,15-18H2,1-3H3,(H,37,38)/t21-,24-,25-/m1/s1.

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

4-[2-[(1R)-1-[(2R)-3-[(2R)-4,4-difluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid has a molecular weight of 541.61 g/mol, XLogP of 6.20, 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)-4,4-difluoro-2-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-2-hydroxypropoxy]ethyl]phenyl]-2-methylbenzoic acid is sourced from PubChem (CID 46932753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).