(3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

C34H34F4O4 — CID 71018634

About (3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid

(3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 71018634) has the molecular formula C34H34F4O4 and a molecular weight of 582.63 g/mol. Its IUPAC name is (3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
• PubChem CID: 71018634
• Molecular Formula: C34H34F4O4
• Molecular Weight: 582.63 g/mol
• Exact Mass: 582.24
• IUPAC Name: (3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
• SMILES: CC1(C)CCC[C@H]1c1cc(COc2cccc([C@H](CC(=O)O)C3CC3)c2)ccc1-c1cc(C(=O)C(F)(F)F)ccc1F
• InChI: InChI=1S/C34H34F4O4/c1-33(2)14-4-7-29(33)27-15-20(8-12-25(27)28-17-23(11-13-30(28)35)32(41)34(36,37)38)19-42-24-6-3-5-22(16-24)26(18-31(39)40)21-9-10-21/h3,5-6,8,11-13,15-17,21,26,29H,4,7,9-10,14,18-19H2,1-2H3,(H,39,40)/t26-,29+/m1/s1
• InChIKey: BSQIPMIGFYRPIJ-UHSQPCAPSA-N
• XLogP: 9.08
• TPSA: 63.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.63
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?

The IUPAC name of (3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid (CID 71018634) is (3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid.

What is the SMILES notation for (3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?

The canonical SMILES for (3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is CC1(C)CCC[C@H]1c1cc(COc2cccc([C@H](CC(=O)O)C3CC3)c2)ccc1-c1cc(C(=O)C(F)(F)F)ccc1F.

What is the InChIKey of (3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?

The InChIKey is BSQIPMIGFYRPIJ-UHSQPCAPSA-N. The full InChI is InChI=1S/C34H34F4O4/c1-33(2)14-4-7-29(33)27-15-20(8-12-25(27)28-17-23(11-13-30(28)35)32(41)34(36,37)38)19-42-24-6-3-5-22(16-24)26(18-31(39)40)21-9-10-21/h3,5-6,8,11-13,15-17,21,26,29H,4,7,9-10,14,18-19H2,1-2H3,(H,39,40)/t26-,29+/m1/s1.

What are the key properties of (3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid?

(3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 582.63 g/mol, XLogP of 9.08, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-cyclopropyl-3-[3-[[3-[(1R)-2,2-dimethylcyclopentyl]-4-[2-fluoro-5-(2,2,2-trifluoroacetyl)phenyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 71018634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).