(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H35FN2O4 — CID 135206172

IUPAC(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(F)c(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)c1
InChIInChI=1S/C26H35FN2O4/c1-16-21(23(24(30)31)33-25(2,3)4)22(29-12-10-26(5,6)11-13-29)19(15-28-16)18-14-17(32-7)8-9-20(18)27/h8-9,14-15,23H,10-13H2,1-7H3,(H,30,31)/t23-/m0/s1
InChIKeyOUGAKHYLEGHKCF-QHCPKHFHSA-N
MW458.57 g/mol
LogP5.77
Rot. Bonds6

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 135206172) has the molecular formula C26H35FN2O4 and a molecular weight of 458.57 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID135206172
Molecular FormulaC26H35FN2O4
Molecular Weight458.57 g/mol
Exact Mass458.26
IUPAC Name(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCOc1ccc(F)c(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)c1
InChIInChI=1S/C26H35FN2O4/c1-16-21(23(24(30)31)33-25(2,3)4)22(29-12-10-26(5,6)11-13-29)19(15-28-16)18-14-17(32-7)8-9-20(18)27/h8-9,14-15,23H,10-13H2,1-7H3,(H,30,31)/t23-/m0/s1
InChIKeyOUGAKHYLEGHKCF-QHCPKHFHSA-N
XLogP5.77
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 135206172) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is COc1ccc(F)c(-c2cnc(C)c([C@H](OC(C)(C)C)C(=O)O)c2N2CCC(C)(C)CC2)c1.
What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OUGAKHYLEGHKCF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H35FN2O4/c1-16-21(23(24(30)31)33-25(2,3)4)22(29-12-10-26(5,6)11-13-29)19(15-28-16)18-14-17(32-7)8-9-20(18)27/h8-9,14-15,23H,10-13H2,1-7H3,(H,30,31)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 458.57 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluoro-5-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 135206172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).