2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C40H46ClFN2O5 — CID 138752347

IUPAC2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(COc2ccc(Cl)cc2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H46ClFN2O5/c1-26-34(37(38(45)46)49-39(2,3)4)36(44-22-20-40(5,6)21-23-44)35(33(43-26)25-48-32-17-11-29(41)12-18-32)28-9-15-31(16-10-28)47-24-19-27-7-13-30(42)14-8-27/h7-18,37H,19-25H2,1-6H3,(H,45,46)
InChIKeyLSPLUPWKBLMDKH-UHFFFAOYSA-N
MW689.27 g/mol
LogP9.62
Rot. Bonds12

About 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 138752347) has the molecular formula C40H46ClFN2O5 and a molecular weight of 689.27 g/mol. Its IUPAC name is 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID138752347
Molecular FormulaC40H46ClFN2O5
Molecular Weight689.27 g/mol
Exact Mass688.31
IUPAC Name2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(COc2ccc(Cl)cc2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C40H46ClFN2O5/c1-26-34(37(38(45)46)49-39(2,3)4)36(44-22-20-40(5,6)21-23-44)35(33(43-26)25-48-32-17-11-29(41)12-18-32)28-9-15-31(16-10-28)47-24-19-27-7-13-30(42)14-8-27/h7-18,37H,19-25H2,1-6H3,(H,45,46)
InChIKeyLSPLUPWKBLMDKH-UHFFFAOYSA-N
XLogP9.62
TPSA81.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.27
LogP ≤ 59.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Related Compounds

(2S)-2-[6-chloro-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572159
2-[6-[(4,4-dimethylcyclohexyl)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752275
2-[6-[(4,4-difluoropiperidin-1-yl)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752340
2-[6-(cyclobutylmethoxymethyl)-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752343
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-6-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572040
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-6-(formamidomethyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 126572277
2-[6-[3-(dimethylamino)propyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752316
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206487
2-[6-carbamoyl-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206422
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-prop-1-ynyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 138752298
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-6-pyrazol-1-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373557
2-[4-(4-fluoro-4-methylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 123303843

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 138752347) is 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(COc2ccc(Cl)cc2)c(-c2ccc(OCCc3ccc(F)cc3)cc2)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is LSPLUPWKBLMDKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46ClFN2O5/c1-26-34(37(38(45)46)49-39(2,3)4)36(44-22-20-40(5,6)21-23-44)35(33(43-26)25-48-32-17-11-29(41)12-18-32)28-9-15-31(16-10-28)47-24-19-27-7-13-30(42)14-8-27/h7-18,37H,19-25H2,1-6H3,(H,45,46).
What are the key properties of 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 689.27 g/mol, XLogP of 9.62, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-chlorophenoxy)methyl]-4-(4,4-dimethylpiperidin-1-yl)-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 138752347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).