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

C22H21F3N4O3 — CID 25072568

IUPAC3-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1ncccc1N1CC2(CCC(c3nc4ccc(OC(F)(F)F)cc4[nH]3)CC2)OC1=O
InChIInChI=1S/C22H21F3N4O3/c1-13-18(3-2-10-26-13)29-12-21(32-20(29)30)8-6-14(7-9-21)19-27-16-5-4-15(11-17(16)28-19)31-22(23,24)25/h2-5,10-11,14H,6-9,12H2,1H3,(H,27,28)
InChIKeyBXUWIRFXQNUOEB-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.22
Rot. Bonds3

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

3-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 25072568) has the molecular formula C22H21F3N4O3 and a molecular weight of 446.43 g/mol. Its IUPAC name is 3-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID25072568
Molecular FormulaC22H21F3N4O3
Molecular Weight446.43 g/mol
Exact Mass446.16
IUPAC Name3-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1ncccc1N1CC2(CCC(c3nc4ccc(OC(F)(F)F)cc4[nH]3)CC2)OC1=O
InChIInChI=1S/C22H21F3N4O3/c1-13-18(3-2-10-26-13)29-12-21(32-20(29)30)8-6-14(7-9-21)19-27-16-5-4-15(11-17(16)28-19)31-22(23,24)25/h2-5,10-11,14H,6-9,12H2,1H3,(H,27,28)
InChIKeyBXUWIRFXQNUOEB-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-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 25072568) is 3-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is Cc1ncccc1N1CC2(CCC(c3nc4ccc(OC(F)(F)F)cc4[nH]3)CC2)OC1=O.
What is the InChIKey of 3-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is BXUWIRFXQNUOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O3/c1-13-18(3-2-10-26-13)29-12-21(32-20(29)30)8-6-14(7-9-21)19-27-16-5-4-15(11-17(16)28-19)31-22(23,24)25/h2-5,10-11,14H,6-9,12H2,1H3,(H,27,28).
What are the key properties of 3-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-(2-methyl-3-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-(2-methyl-3-pyridinyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 25072568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).