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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Related Compounds

Methyl (5-{4-[({[2-Fluoro-5-(Trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-1h-Benzimidazol-2-Yl)carbamate
CID 9935852
methyl N-[6-(4-{[(2,5-difluorophenyl)carbamoyl]amino}phenoxy)-1H-1,3-benzodiazol-2-yl]carbamate
CID 10161259
Benzimidazole-urea, 16
CID 10184615
2-amino-5-(4-((2-fluoro-5-(trifluoromethyl)phenyl)aminocarbonylamino)phenoxy)-1H-benzimidazole
CID 10275349
Benzimidazole-urea, 31
CID 10278843
Benzimidazole-urea, 30
CID 10300768
3-[2-fluoro-5-(trifluoromethyl)phenyl]-1-{4-[(2-{[2-(4-methylpiperazin-1-yl)ethyl]amino}-1H-1,3-benzodiazol-6-yl)oxy]phenyl}urea
CID 17755233
Benzimidazole-urea, 52
CID 17755861
3-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 25071310
3-(6-methylpyridin-2-yl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 25072875
3-(4-fluorophenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 25072880
3-(2-fluorophenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 25073189

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).