2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C19H26BrF3N2O3 — CID 134607761

IUPAC2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C19H26BrF3N2O3/c1-10-13(16(17(26)27)28-18(3,4)5)15(14(20)11(2)24-10)25-8-6-12(7-9-25)19(21,22)23/h12,16H,6-9H2,1-5H3,(H,26,27)
InChIKeyPQWKBIFBBGOPDC-UHFFFAOYSA-N
MW467.33 g/mol
LogP5.18
Rot. Bonds4

About 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 134607761) has the molecular formula C19H26BrF3N2O3 and a molecular weight of 467.33 g/mol. Its IUPAC name is 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID134607761
Molecular FormulaC19H26BrF3N2O3
Molecular Weight467.33 g/mol
Exact Mass466.11
IUPAC Name2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C(F)(F)F)CC2)c1Br
InChIInChI=1S/C19H26BrF3N2O3/c1-10-13(16(17(26)27)28-18(3,4)5)15(14(20)11(2)24-10)25-8-6-12(7-9-25)19(21,22)23/h12,16H,6-9H2,1-5H3,(H,26,27)
InChIKeyPQWKBIFBBGOPDC-UHFFFAOYSA-N
XLogP5.18
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.33
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 134607761) is 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c(C(OC(C)(C)C)C(=O)O)c(N2CCC(C(F)(F)F)CC2)c1Br.
What is the InChIKey of 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is PQWKBIFBBGOPDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrF3N2O3/c1-10-13(16(17(26)27)28-18(3,4)5)15(14(20)11(2)24-10)25-8-6-12(7-9-25)19(21,22)23/h12,16H,6-9H2,1-5H3,(H,26,27).
What are the key properties of 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 467.33 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2,6-dimethyl-4-[4-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 134607761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).