2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid

C18H24F3N3O4 — CID 170169682

IUPAC2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ncc(C(F)(F)F)cn2)CC1COC1CCCCO1
InChIInChI=1S/C18H24F3N3O4/c19-18(20,21)14-8-22-17(23-9-14)24-5-4-12(7-15(25)26)13(10-24)11-28-16-3-1-2-6-27-16/h8-9,12-13,16H,1-7,10-11H2,(H,25,26)
InChIKeyXWGXIHKYLALADH-UHFFFAOYSA-N
MW403.40 g/mol
LogP2.96
Rot. Bonds6

About 2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid

2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid (PubChem CID 170169682) has the molecular formula C18H24F3N3O4 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid
PubChem CID170169682
Molecular FormulaC18H24F3N3O4
Molecular Weight403.40 g/mol
Exact Mass403.17
IUPAC Name2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ncc(C(F)(F)F)cn2)CC1COC1CCCCO1
InChIInChI=1S/C18H24F3N3O4/c19-18(20,21)14-8-22-17(23-9-14)24-5-4-12(7-15(25)26)13(10-24)11-28-16-3-1-2-6-27-16/h8-9,12-13,16H,1-7,10-11H2,(H,25,26)
InChIKeyXWGXIHKYLALADH-UHFFFAOYSA-N
XLogP2.96
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid (CID 170169682) is 2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2ncc(C(F)(F)F)cn2)CC1COC1CCCCO1.
What is the InChIKey of 2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid?
The InChIKey is XWGXIHKYLALADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N3O4/c19-18(20,21)14-8-22-17(23-9-14)24-5-4-12(7-15(25)26)13(10-24)11-28-16-3-1-2-6-27-16/h8-9,12-13,16H,1-7,10-11H2,(H,25,26).
What are the key properties of 2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid?
2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid has a molecular weight of 403.40 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-2-yloxymethyl)-1-[5-(trifluoromethyl)pyrimidin-2-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 170169682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).