6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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

C160H160N10O20 — CID 157361358

IUPAC6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/5C32H32N2O4/c2*35-31(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/h2*1,3-4,6-7,9-14,16-20,22H,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)/i23D2;23D;24D2;23D2;23D
InChIKeyBIRFXKCBIWARTD-OTQVVFHKSA-N
MW2551.14 g/mol
LogP33.08
Rot. Bonds65

About 6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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 157361358) has the molecular formula C160H160N10O20 and a molecular weight of 2551.14 g/mol. Its IUPAC name is 6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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 Name6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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 CID157361358
Molecular FormulaC160H160N10O20
Molecular Weight2551.14 g/mol
Exact Mass2549.23
IUPAC Name6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/5C32H32N2O4/c2*35-31(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/h2*1,3-4,6-7,9-14,16-20,22H,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)/i23D2;23D;24D2;23D2;23D
InChIKeyBIRFXKCBIWARTD-OTQVVFHKSA-N
XLogP33.08
TPSA398.65 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds65
Heavy Atoms190
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002551.14
LogP ≤ 533.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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 with MolForge

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Related Compounds

(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-3-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584602
(2R)-2-benzyl-3-[4-propoxy-3-[[(4-pyridin-4-ylbenzoyl)amino]methyl]phenyl]propanoic acid
CID 71584603
6-[2-({cyclopropyl[4-(Pyridin-3-Yl)benzene-1-Carbonyl]amino}methyl)phenoxy]hexanoic Acid
CID 86281821
(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-4-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-pyridin-4-yl-1-benzofuran-5-yl)phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid
CID 157346816
1-[[3,5-Bis(phenylmethoxy)phenyl]methyl]-4-[1-[[3,5-bis(phenylmethoxy)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[(3,5-dimethoxyphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium;1-[(3,5-dimethoxyphenyl)methyl]-4-[1-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium;methyl 4-[[4-[1-[(4-methoxycarbonylphenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]benzoate
CID 158619126
(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluorophenyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid
CID 159480139
2-benzyl-4-propan-2-ylpyridine;2-[(2-methoxyphenyl)methyl]-4-propan-2-ylpyridine;N-methyl-4-(2-methyl-5-propan-2-yl-3-pyridinyl)benzamide;3-(3-methyl-4-propan-2-yl-2-pyridinyl)benzoic acid;1-[3-(2-methyl-5-propan-2-yl-3-pyridinyl)phenyl]ethenamine;[4-(2-methyl-5-propan-2-yl-3-pyridinyl)phenyl]methanol;4-propan-2-yl-2-(trifluoromethyl)pyridine
CID 159834075
(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-(2-ethyl-7-pyridin-3-yl-1-benzofuran-5-yl)phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid
CID 160074200
1-[4-[2-Methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-oxoethyl]phenoxy]piperidin-1-yl]prop-2-en-1-one;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-3-carbonyl)piperidin-4-yl]oxyphenyl]ethanone;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-2-[4-methyl-3-[1-(pyridine-4-carbonyl)piperidin-4-yl]oxyphenyl]ethanone
CID 162120383
(E)-5-[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]-1-pyridin-3-ylpent-1-en-3-one;(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(trifluoromethyl)-1-benzofuran-5-yl]phenyl]methanone;(E)-3-pyridin-3-ylprop-2-enoic acid
CID 163476802
bis(carbon dioxide);N-[4-[6-[1-[2-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-5-fluorobenzoyl]piperidin-4-yl]oxy-3-pyridinyl]phenyl]propanamide;[2-[1-[2-[4-(dimethylamino)phenyl]ethylamino]ethenyl]-5-fluorophenyl]-[4-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]piperidin-1-yl]methanone;N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[4-(propanoylamino)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide;N-[2-[4-(dimethylamino)phenyl]ethyl]-5-fluoro-2-[4-[[5-[2-(trifluoromethoxy)phenyl]-2-pyridinyl]oxy]piperidine-1-carbonyl]benzamide
CID 167566170
4-n-Propoxybenzoic acid-(E)-1,2-di(pyridin-4-yl)ethene (2/1)
CID 139088197

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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 157361358) is 6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2cccnc2)cc1.[2H]C(c1ccccc1)N(Cc1ccccc1OCCCCCC(=O)O)C(=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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 BIRFXKCBIWARTD-OTQVVFHKSA-N. The full InChI is InChI=1S/5C32H32N2O4/c2*35-31(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/h2*1,3-4,6-7,9-14,16-20,22H,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)/i23D2;23D;24D2;23D2;23D.
What are the key properties of 6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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 2551.14 g/mol, XLogP of 33.08, 65 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[benzyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid;6-[2-[[[deuterio(phenyl)methyl]-(4-pyridin-3-ylbenzoyl)amino]methyl]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 157361358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).