3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

C22H21F3N4O3 — CID 25072875

IUPAC3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1cccc(N2CC3(CCC(c4nc5ccc(OC(F)(F)F)cc5[nH]4)CC3)OC2=O)n1
InChIInChI=1S/C22H21F3N4O3/c1-13-3-2-4-18(26-13)29-12-21(32-20(29)30)9-7-14(8-10-21)19-27-16-6-5-15(11-17(16)28-19)31-22(23,24)25/h2-6,11,14H,7-10,12H2,1H3,(H,27,28)
InChIKeyLAPTUSDQWPEELF-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.22
Rot. Bonds3

About 3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one

3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 25072875) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID25072875
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1cccc(N2CC3(CCC(c4nc5ccc(OC(F)(F)F)cc5[nH]4)CC3)OC2=O)n1
InChIInChI=1S/C22H21F3N4O3/c1-13-3-2-4-18(26-13)29-12-21(32-20(29)30)9-7-14(8-10-21)19-27-16-6-5-15(11-17(16)28-19)31-22(23,24)25/h2-6,11,14H,7-10,12H2,1H3,(H,27,28)
InChIKeyLAPTUSDQWPEELF-UHFFFAOYSA-N
XLogP5.22
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 25072875) is 3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is Cc1cccc(N2CC3(CCC(c4nc5ccc(OC(F)(F)F)cc5[nH]4)CC3)OC2=O)n1.
What is the InChIKey of 3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is LAPTUSDQWPEELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-13-3-2-4-18(26-13)29-12-21(32-20(29)30)9-7-14(8-10-21)19-27-16-6-5-15(11-17(16)28-19)31-22(23,24)25/h2-6,11,14H,7-10,12H2,1H3,(H,27,28).
What are the key properties of 3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 446.43 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-2-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 25072875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).