2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid

C28H34Cl2F3N3O8 — CID 69172810

About 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid

2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 69172810) has the molecular formula C28H34Cl2F3N3O8 and a molecular weight of 668.49 g/mol. Its IUPAC name is 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 69172810
• Molecular Formula: C28H34Cl2F3N3O8
• Molecular Weight: 668.49 g/mol
• Exact Mass: 667.17
• IUPAC Name: 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(O)C(F)(F)F.O=C(O)COc1cc(Cl)c(OCCO)cc1N1C[C@@H](O)[C@H](NC2CCN(Cc3ccc(Cl)cc3)CC2)C1
• InChI: InChI=1S/C26H33Cl2N3O6.C2HF3O2/c27-18-3-1-17(2-4-18)13-30-7-5-19(6-8-30)29-21-14-31(15-23(21)33)22-12-24(36-10-9-32)20(28)11-25(22)37-16-26(34)35;3-2(4,5)1(6)7/h1-4,11-12,19,21,23,29,32-33H,5-10,13-16H2,(H,34,35);(H,6,7)/t21-,23-;/m1./s1
• InChIKey: JYAPOECOZUXQBE-BLDCTAJRSA-N
• XLogP: 3.26
• TPSA: 152.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.49
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 69172810) is 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)COc1cc(Cl)c(OCCO)cc1N1C[C@@H](O)[C@H](NC2CCN(Cc3ccc(Cl)cc3)CC2)C1.

What is the InChIKey of 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid?

The InChIKey is JYAPOECOZUXQBE-BLDCTAJRSA-N. The full InChI is InChI=1S/C26H33Cl2N3O6.C2HF3O2/c27-18-3-1-17(2-4-18)13-30-7-5-19(6-8-30)29-21-14-31(15-23(21)33)22-12-24(36-10-9-32)20(28)11-25(22)37-16-26(34)35;3-2(4,5)1(6)7/h1-4,11-12,19,21,23,29,32-33H,5-10,13-16H2,(H,34,35);(H,6,7)/t21-,23-;/m1./s1.

What are the key properties of 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid?

2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 668.49 g/mol, XLogP of 3.26, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-chloro-2-[(3R,4R)-3-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-4-hydroxypyrrolidin-1-yl]-4-(2-hydroxyethoxy)phenoxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69172810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).