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

C23H22F3N3O3 — CID 25072243

IUPAC3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1ccccc1N1CC2(CCC(c3nc4ccc(OC(F)(F)F)cc4[nH]3)CC2)OC1=O
InChIInChI=1S/C23H22F3N3O3/c1-14-4-2-3-5-19(14)29-13-22(32-21(29)30)10-8-15(9-11-22)20-27-17-7-6-16(12-18(17)28-20)31-23(24,25)26/h2-7,12,15H,8-11,13H2,1H3,(H,27,28)
InChIKeyJPBNBHCANXCOGP-UHFFFAOYSA-N
MW445.44 g/mol
LogP5.82
Rot. Bonds3

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

3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 25072243) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID25072243
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESCc1ccccc1N1CC2(CCC(c3nc4ccc(OC(F)(F)F)cc4[nH]3)CC2)OC1=O
InChIInChI=1S/C23H22F3N3O3/c1-14-4-2-3-5-19(14)29-13-22(32-21(29)30)10-8-15(9-11-22)20-27-17-7-6-16(12-18(17)28-20)31-23(24,25)26/h2-7,12,15H,8-11,13H2,1H3,(H,27,28)
InChIKeyJPBNBHCANXCOGP-UHFFFAOYSA-N
XLogP5.82
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-methoxy-2-[(4-phenoxyphenyl)methyl]-1H-benzimidazole
CID 9797585
Methyl (5-{4-[({[2-Fluoro-5-(Trifluoromethyl)phenyl]amino}carbonyl)amino]phenoxy}-1h-Benzimidazol-2-Yl)carbamate
CID 9935852
Benzimidazole-urea, 16
CID 10184615
2-amino-5-(4-((2-fluoro-5-(trifluoromethyl)phenyl)aminocarbonylamino)phenoxy)-1H-benzimidazole
CID 10275349
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-phenyl-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 25071621
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-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 25072243) is 3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is Cc1ccccc1N1CC2(CCC(c3nc4ccc(OC(F)(F)F)cc4[nH]3)CC2)OC1=O.
What is the InChIKey of 3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is JPBNBHCANXCOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c1-14-4-2-3-5-19(14)29-13-22(32-21(29)30)10-8-15(9-11-22)20-27-17-7-6-16(12-18(17)28-20)31-23(24,25)26/h2-7,12,15H,8-11,13H2,1H3,(H,27,28).
What are the key properties of 3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 445.44 g/mol, XLogP of 5.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylphenyl)-8-[6-(trifluoromethoxy)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 25072243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).