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

C25H33FN2O3 — CID 146373522

IUPAC2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccccc2F)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H33FN2O3/c1-16-20(22(23(29)30)31-24(2,3)4)21(28-13-11-25(5,6)12-14-28)18(15-27-16)17-9-7-8-10-19(17)26/h7-10,15,22H,11-14H2,1-6H3,(H,29,30)
InChIKeyPQYIPRWKBCCZJS-UHFFFAOYSA-N
MW428.55 g/mol
LogP5.76
Rot. Bonds5

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

2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 146373522) has the molecular formula C25H33FN2O3 and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID146373522
Molecular FormulaC25H33FN2O3
Molecular Weight428.55 g/mol
Exact Mass428.25
IUPAC Name2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ncc(-c2ccccc2F)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C25H33FN2O3/c1-16-20(22(23(29)30)31-24(2,3)4)21(28-13-11-25(5,6)12-14-28)18(15-27-16)17-9-7-8-10-19(17)26/h7-10,15,22H,11-14H2,1-6H3,(H,29,30)
InChIKeyPQYIPRWKBCCZJS-UHFFFAOYSA-N
XLogP5.76
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.55
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(3-fluoro-2-methoxyphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206326
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-pyridin-2-yl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373326
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[4-(2-phenoxyethoxy)phenyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146277275
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-(5-fluoro-3-pyridinyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135207106
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-(4-phenylmethoxyphenyl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206997
2-[4-(4,4-dimethylpiperidin-1-yl)-5-[5-fluoro-6-(1-phenylethoxy)-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373518
(2S)-2-[5-[3-(3-chlorophenyl)phenyl]-4-(4,4-dimethylpiperidin-1-yl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146000923
2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(3-methylbutan-2-yloxy)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206982
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[3-fluoro-4-[2-(2-fluorophenyl)ethoxy]phenyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206177
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(4-methoxy-3-methylphenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 146373332
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2-methyl-5-[6-(2-methylpropylamino)-3-pyridinyl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206403
(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-5-[6-(2,2-dimethylpropoxy)-5-fluoro-3-pyridinyl]-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
CID 135206709

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 146373522) is 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ncc(-c2ccccc2F)c(N2CCC(C)(C)CC2)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PQYIPRWKBCCZJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN2O3/c1-16-20(22(23(29)30)31-24(2,3)4)21(28-13-11-25(5,6)12-14-28)18(15-27-16)17-9-7-8-10-19(17)26/h7-10,15,22H,11-14H2,1-6H3,(H,29,30).
What are the key properties of 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 428.55 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-dimethylpiperidin-1-yl)-5-(2-fluorophenyl)-2-methyl-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 146373522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).