2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C34H44N2O4 — CID 118307807

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)cc1OCc1ccccc1
InChIInChI=1S/C34H44N2O4/c1-22-14-15-26(20-27(22)39-21-25-12-10-9-11-13-25)28-23(2)35-24(3)29(31(32(37)38)40-33(4,5)6)30(28)36-18-16-34(7,8)17-19-36/h9-15,20,31H,16-19,21H2,1-8H3,(H,37,38)
InChIKeyKDLXODHUWDIAHN-UHFFFAOYSA-N
MW544.74 g/mol
LogP7.82
Rot. Bonds8

About 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118307807) has the molecular formula C34H44N2O4 and a molecular weight of 544.74 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118307807
Molecular FormulaC34H44N2O4
Molecular Weight544.74 g/mol
Exact Mass544.33
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)cc1OCc1ccccc1
InChIInChI=1S/C34H44N2O4/c1-22-14-15-26(20-27(22)39-21-25-12-10-9-11-13-25)28-23(2)35-24(3)29(31(32(37)38)40-33(4,5)6)30(28)36-18-16-34(7,8)17-19-36/h9-15,20,31H,16-19,21H2,1-8H3,(H,37,38)
InChIKeyKDLXODHUWDIAHN-UHFFFAOYSA-N
XLogP7.82
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.74
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118307807) is 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c(C)nc(C)c(C(OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)cc1OCc1ccccc1.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KDLXODHUWDIAHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O4/c1-22-14-15-26(20-27(22)39-21-25-12-10-9-11-13-25)28-23(2)35-24(3)29(31(32(37)38)40-33(4,5)6)30(28)36-18-16-34(7,8)17-19-36/h9-15,20,31H,16-19,21H2,1-8H3,(H,37,38).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 544.74 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(4-methyl-3-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118307807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).