6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C158H159N11O20 — CID 159526658

About 6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 159526658) has the molecular formula C158H159N11O20 and a molecular weight of 2541.12 g/mol. Its IUPAC name is 6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

• Compound Name: 6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• PubChem CID: 159526658
• Molecular Formula: C158H159N11O20
• Molecular Weight: 2541.12 g/mol
• Exact Mass: 2539.23
• IUPAC Name: 6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
• SMILES: [2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2cn[nH]c2)cc1.[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1
• InChI: InChI=1S/4C32H32N2O4.C30H31N3O4/c35-31(36)15-5-2-8-21-38-30-14-7-6-12-29(30)24-34(23-25-10-3-1-4-11-25)32(37)27-18-16-26(17-19-27)28-13-9-20-33-22-28;3*35-31(36)13-5-2-8-22-38-30-12-7-6-11-29(30)24-34(23-25-9-3-1-4-10-25)32(37)28-16-14-26(15-17-28)27-18-20-33-21-19-27;34-29(35)13-5-2-8-18-37-28-12-7-6-11-26(28)22-33(21-23-9-3-1-4-10-23)30(36)25-16-14-24(15-17-25)27-19-31-32-20-27/h1,3-4,6-7,9-14,16-20,22H,2,5,8,15,21,23-24H2,(H,35,36);3*1,3-4,6-7,9-12,14-21H,2,5,8,13,22-24H2,(H,35,36);1,3-4,6-7,9-12,14-17,19-20H,2,5,8,13,18,21-22H2,(H,31,32)(H,34,35)/i23D2;24D2;23D2;23D;22D2
• InChIKey: MCLVUIIOWWBNAS-JTTRYIOFSA-N
• XLogP: 32.40
• TPSA: 414.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 65
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2541.12
LogP ≤ 5	32.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The IUPAC name of 6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 159526658) is 6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

What is the SMILES notation for 6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The canonical SMILES for 6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C([2H])(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2ccncc2)cc1.[2H]C([2H])(c1ccccc1OCCCCCC(=O)O)N(Cc1ccccc1)C(=O)c1ccc(-c2cn[nH]c2)cc1.[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1.

What is the InChIKey of 6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

The InChIKey is MCLVUIIOWWBNAS-JTTRYIOFSA-N. The full InChI is InChI=1S/4C32H32N2O4.C30H31N3O4/c35-31(36)15-5-2-8-21-38-30-14-7-6-12-29(30)24-34(23-25-10-3-1-4-11-25)32(37)27-18-16-26(17-19-27)28-13-9-20-33-22-28;3*35-31(36)13-5-2-8-22-38-30-12-7-6-11-29(30)24-34(23-25-9-3-1-4-10-25)32(37)28-16-14-26(15-17-28)27-18-20-33-21-19-27;34-29(35)13-5-2-8-18-37-28-12-7-6-11-26(28)22-33(21-23-9-3-1-4-10-23)30(36)25-16-14-24(15-17-25)27-19-31-32-20-27/h1,3-4,6-7,9-14,16-20,22H,2,5,8,15,21,23-24H2,(H,35,36);3*1,3-4,6-7,9-12,14-21H,2,5,8,13,22-24H2,(H,35,36);1,3-4,6-7,9-12,14-17,19-20H,2,5,8,13,18,21-22H2,(H,31,32)(H,34,35)/i23D2;24D2;23D2;23D;22D2.

What are the key properties of 6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?

6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 2541.12 g/mol, XLogP of 32.40, 65 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[[benzyl-[4-(1H-pyrazol-4-yl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid;6-[2-[[[dideuterio(phenyl)methyl]-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 159526658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).