2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid

C26H30ClF4N3O6 — CID 25096298

About 2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid

2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 25096298) has the molecular formula C26H30ClF4N3O6 and a molecular weight of 591.99 g/mol. Its IUPAC name is 2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 25096298
• Molecular Formula: C26H30ClF4N3O6
• Molecular Weight: 591.99 g/mol
• Exact Mass: 591.18
• IUPAC Name: 2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)COc1ccc(F)cc1N1CC(NC2CCN(Cc3ccc(Cl)cc3)CC2)[C@H](O)C1
• InChI: InChI=1S/C24H29ClFN3O4.C2HF3O2/c25-17-3-1-16(2-4-17)12-28-9-7-19(8-10-28)27-20-13-29(14-22(20)30)21-11-18(26)5-6-23(21)33-15-24(31)32;3-2(4,5)1(6)7/h1-6,11,19-20,22,27,30H,7-10,12-15H2,(H,31,32);(H,6,7)/t20?,22-;/m1./s1
• InChIKey: GKPTVHPGXNXGQF-ATZSUDHOSA-N
• XLogP: 3.38
• TPSA: 122.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.99
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 25096298) is 2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)COc1ccc(F)cc1N1CC(NC2CCN(Cc3ccc(Cl)cc3)CC2)[C@H](O)C1.

What is the InChIKey of 2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is GKPTVHPGXNXGQF-ATZSUDHOSA-N. The full InChI is InChI=1S/C24H29ClFN3O4.C2HF3O2/c25-17-3-1-16(2-4-17)12-28-9-7-19(8-10-28)27-20-13-29(14-22(20)30)21-11-18(26)5-6-23(21)33-15-24(31)32;3-2(4,5)1(6)7/h1-6,11,19-20,22,27,30H,7-10,12-15H2,(H,31,32);(H,6,7)/t20?,22-;/m1./s1.

What are the key properties of 2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid?

2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 591.99 g/mol, XLogP of 3.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-fluorophenoxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25096298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).