1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

C20H23F3N2O2 — CID 122250775

IUPAC1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(Oc2ncccc2C(F)(F)F)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23F3N2O2/c21-20(22,23)16-2-1-3-24-17(16)27-15-10-25(11-15)18(26)19-7-12-4-13(8-19)6-14(5-12)9-19/h1-3,12-15H,4-11H2
InChIKeyKSGGQFABTRTPQW-UHFFFAOYSA-N
MW380.41 g/mol
LogP3.91
Rot. Bonds3

About 1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone

1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (PubChem CID 122250775) has the molecular formula C20H23F3N2O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
PubChem CID122250775
Molecular FormulaC20H23F3N2O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Name1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone
SMILESO=C(N1CC(Oc2ncccc2C(F)(F)F)C1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C20H23F3N2O2/c21-20(22,23)16-2-1-3-24-17(16)27-15-10-25(11-15)18(26)19-7-12-4-13(8-19)6-14(5-12)9-19/h1-3,12-15H,4-11H2
InChIKeyKSGGQFABTRTPQW-UHFFFAOYSA-N
XLogP3.91
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone (CID 122250775) is 1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is O=C(N1CC(Oc2ncccc2C(F)(F)F)C1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
The InChIKey is KSGGQFABTRTPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O2/c21-20(22,23)16-2-1-3-24-17(16)27-15-10-25(11-15)18(26)19-7-12-4-13(8-19)6-14(5-12)9-19/h1-3,12-15H,4-11H2.
What are the key properties of 1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone?
1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone has a molecular weight of 380.41 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[3-[[3-(trifluoromethyl)-2-pyridinyl]oxy]azetidin-1-yl]methanone is sourced from PubChem (CID 122250775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).