2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid

C19H26F3N3O2 — CID 156549027

IUPAC2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid
SMILESO=C(O)CC1CCCC(Cc2cc(C(F)(F)F)nc(N3CCC3)n2)CCC1
InChIInChI=1S/C19H26F3N3O2/c20-19(21,22)16-12-15(23-18(24-16)25-8-3-9-25)10-13-4-1-6-14(7-2-5-13)11-17(26)27/h12-14H,1-11H2,(H,26,27)
InChIKeyDYTWGCDOQLOVJW-UHFFFAOYSA-N
MW385.43 g/mol
LogP4.31
Rot. Bonds5

About 2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid

2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid (PubChem CID 156549027) has the molecular formula C19H26F3N3O2 and a molecular weight of 385.43 g/mol. Its IUPAC name is 2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid.

Molecular Properties

Compound Name2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid
PubChem CID156549027
Molecular FormulaC19H26F3N3O2
Molecular Weight385.43 g/mol
Exact Mass385.20
IUPAC Name2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid
SMILESO=C(O)CC1CCCC(Cc2cc(C(F)(F)F)nc(N3CCC3)n2)CCC1
InChIInChI=1S/C19H26F3N3O2/c20-19(21,22)16-12-15(23-18(24-16)25-8-3-9-25)10-13-4-1-6-14(7-2-5-13)11-17(26)27/h12-14H,1-11H2,(H,26,27)
InChIKeyDYTWGCDOQLOVJW-UHFFFAOYSA-N
XLogP4.31
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid?
The IUPAC name of 2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid (CID 156549027) is 2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid.
What is the SMILES notation for 2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid?
The canonical SMILES for 2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid is O=C(O)CC1CCCC(Cc2cc(C(F)(F)F)nc(N3CCC3)n2)CCC1.
What is the InChIKey of 2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid?
The InChIKey is DYTWGCDOQLOVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F3N3O2/c20-19(21,22)16-12-15(23-18(24-16)25-8-3-9-25)10-13-4-1-6-14(7-2-5-13)11-17(26)27/h12-14H,1-11H2,(H,26,27).
What are the key properties of 2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid?
2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid has a molecular weight of 385.43 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(azetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclooctyl]acetic acid is sourced from PubChem (CID 156549027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).