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

C22H20F3N3O2 — CID 25071931

IUPAC3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCC(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)CN1c1ccccc1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)15-6-7-17-18(12-15)27-19(26-17)14-8-10-21(11-9-14)13-28(20(29)30-21)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13H2,(H,26,27)
InChIKeyPCHSBHFUNRPEPB-UHFFFAOYSA-N
MW415.42 g/mol
LogP5.63
Rot. Bonds2

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

3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (PubChem CID 25071931) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is 3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
PubChem CID25071931
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one
SMILESO=C1OC2(CCC(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)CN1c1ccccc1
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)15-6-7-17-18(12-15)27-19(26-17)14-8-10-21(11-9-14)13-28(20(29)30-21)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13H2,(H,26,27)
InChIKeyPCHSBHFUNRPEPB-UHFFFAOYSA-N
XLogP5.63
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.42
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The IUPAC name of 3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one (CID 25071931) is 3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one.
What is the SMILES notation for 3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The canonical SMILES for 3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is O=C1OC2(CCC(c3nc4ccc(C(F)(F)F)cc4[nH]3)CC2)CN1c1ccccc1.
What is the InChIKey of 3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
The InChIKey is PCHSBHFUNRPEPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c23-22(24,25)15-6-7-17-18(12-15)27-19(26-17)14-8-10-21(11-9-14)13-28(20(29)30-21)16-4-2-1-3-5-16/h1-7,12,14H,8-11,13H2,(H,26,27).
What are the key properties of 3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one?
3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one has a molecular weight of 415.42 g/mol, XLogP of 5.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-8-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1-oxa-3-azaspiro[4.5]decan-2-one is sourced from PubChem (CID 25071931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).