3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

C21H19F3N4O3 — CID 25071621

IUPAC3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(c3nc4ccc(OC(F)(F)F)cc4[nH]3)CC2)CN1c1ccccc1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)30-15-6-7-16-17(12-15)26-18(25-16)27-10-8-20(9-11-27)13-28(19(29)31-20)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,25,26)
InChIKeyRFQNPTRZWGFVHE-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.46
Rot. Bonds3

About 3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (PubChem CID 25071621) has the molecular formula C21H19F3N4O3 and a molecular weight of 432.40 g/mol. Its IUPAC name is 3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
PubChem CID25071621
Molecular FormulaC21H19F3N4O3
Molecular Weight432.40 g/mol
Exact Mass432.14
IUPAC Name3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCN(c3nc4ccc(OC(F)(F)F)cc4[nH]3)CC2)CN1c1ccccc1
InChIInChI=1S/C21H19F3N4O3/c22-21(23,24)30-15-6-7-16-17(12-15)26-18(25-16)27-10-8-20(9-11-27)13-28(19(29)31-20)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,25,26)
InChIKeyRFQNPTRZWGFVHE-UHFFFAOYSA-N
XLogP4.46
TPSA70.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one (CID 25071621) is 3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is O=C1OC2(CCN(c3nc4ccc(OC(F)(F)F)cc4[nH]3)CC2)CN1c1ccccc1.
What is the InChIKey of 3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
The InChIKey is RFQNPTRZWGFVHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O3/c22-21(23,24)30-15-6-7-16-17(12-15)26-18(25-16)27-10-8-20(9-11-27)13-28(19(29)31-20)14-4-2-1-3-5-14/h1-7,12H,8-11,13H2,(H,25,26).
What are the key properties of 3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one?
3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one has a molecular weight of 432.40 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 25071621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).