6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C28H32N2O4 — CID 121270207

IUPAC6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccnc2)cc1)C(C)C
InChIInChI=1S/C28H32N2O4/c1-21(2)30(28(33)23-15-13-22(14-16-23)24-10-8-17-29-19-24)20-25-9-5-6-11-26(25)34-18-7-3-4-12-27(31)32/h5-6,8-11,13-17,19,21H,3-4,7,12,18,20H2,1-2H3,(H,31,32)/i20D
InChIKeyOIPSUYVZGPRIQD-YVHRXSIGSA-N
MW461.58 g/mol
LogP5.82
Rot. Bonds12

About 6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 121270207) has the molecular formula C28H32N2O4 and a molecular weight of 461.58 g/mol. Its IUPAC name is 6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID121270207
Molecular FormulaC28H32N2O4
Molecular Weight461.58 g/mol
Exact Mass461.24
IUPAC Name6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILES[2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccnc2)cc1)C(C)C
InChIInChI=1S/C28H32N2O4/c1-21(2)30(28(33)23-15-13-22(14-16-23)24-10-8-17-29-19-24)20-25-9-5-6-11-26(25)34-18-7-3-4-12-27(31)32/h5-6,8-11,13-17,19,21H,3-4,7,12,18,20H2,1-2H3,(H,31,32)/i20D
InChIKeyOIPSUYVZGPRIQD-YVHRXSIGSA-N
XLogP5.82
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 121270207) is 6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is [2H]C(c1ccccc1OCCCCCC(=O)O)N(C(=O)c1ccc(-c2cccnc2)cc1)C(C)C.
What is the InChIKey of 6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is OIPSUYVZGPRIQD-YVHRXSIGSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-21(2)30(28(33)23-15-13-22(14-16-23)24-10-8-17-29-19-24)20-25-9-5-6-11-26(25)34-18-7-3-4-12-27(31)32/h5-6,8-11,13-17,19,21H,3-4,7,12,18,20H2,1-2H3,(H,31,32)/i20D.
What are the key properties of 6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 461.58 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[deuterio-[propan-2-yl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 121270207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).