3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

C22H20F3N5O3 — CID 71227434

IUPAC3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESC[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(c3cc(C(F)(F)F)no3)C(=O)O2)C1
InChIInChI=1S/C22H20F3N5O3/c1-20(11-29-13-27-15-4-3-14(9-26)7-16(15)29)5-2-6-21(10-20)12-30(19(31)32-21)18-8-17(28-33-18)22(23,24)25/h3-4,7-8,13H,2,5-6,10-12H2,1H3/t20-,21-/m0/s1
InChIKeyYQVMFZOOLCNJTQ-SFTDATJTSA-N
MW459.43 g/mol
LogP4.89
Rot. Bonds3

About 3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile

3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71227434) has the molecular formula C22H20F3N5O3 and a molecular weight of 459.43 g/mol. Its IUPAC name is 3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
PubChem CID71227434
Molecular FormulaC22H20F3N5O3
Molecular Weight459.43 g/mol
Exact Mass459.15
IUPAC Name3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
SMILESC[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(c3cc(C(F)(F)F)no3)C(=O)O2)C1
InChIInChI=1S/C22H20F3N5O3/c1-20(11-29-13-27-15-4-3-14(9-26)7-16(15)29)5-2-6-21(10-20)12-30(19(31)32-21)18-8-17(28-33-18)22(23,24)25/h3-4,7-8,13H,2,5-6,10-12H2,1H3/t20-,21-/m0/s1
InChIKeyYQVMFZOOLCNJTQ-SFTDATJTSA-N
XLogP4.89
TPSA97.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.43
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71227434) is 3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(c3cc(C(F)(F)F)no3)C(=O)O2)C1.
What is the InChIKey of 3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
The InChIKey is YQVMFZOOLCNJTQ-SFTDATJTSA-N. The full InChI is InChI=1S/C22H20F3N5O3/c1-20(11-29-13-27-15-4-3-14(9-26)7-16(15)29)5-2-6-21(10-20)12-30(19(31)32-21)18-8-17(28-33-18)22(23,24)25/h3-4,7-8,13H,2,5-6,10-12H2,1H3/t20-,21-/m0/s1.
What are the key properties of 3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?
3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 459.43 g/mol, XLogP of 4.89, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5S,7S)-7-methyl-2-oxo-3-[3-(trifluoromethyl)-1,2-oxazol-5-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71227434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).