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

C23H21F3N6O2 — CID 71483653

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

3-[[(5S,7S)-7-methyl-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (PubChem CID 71483653) has the molecular formula C23H21F3N6O2 and a molecular weight of 470.46 g/mol. Its IUPAC name is 3-[[(5S,7S)-7-methyl-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[[(5S,7S)-7-methyl-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
• PubChem CID: 71483653
• Molecular Formula: C23H21F3N6O2
• Molecular Weight: 470.46 g/mol
• Exact Mass: 470.17
• IUPAC Name: 3-[[(5S,7S)-7-methyl-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile
• SMILES: C[C@]1(Cn2cnc3ccc(C#N)cc32)CCC[C@@]2(CN(c3ncc(C(F)(F)F)cn3)C(=O)O2)C1
• InChI: InChI=1S/C23H21F3N6O2/c1-21(12-31-14-30-17-4-3-15(8-27)7-18(17)31)5-2-6-22(11-21)13-32(20(33)34-22)19-28-9-16(10-29-19)23(24,25)26/h3-4,7,9-10,14H,2,5-6,11-13H2,1H3/t21-,22-/m0/s1
• InChIKey: RXQHVAVNIPUTPP-VXKWHMMOSA-N
• XLogP: 4.69
• TPSA: 96.93 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.46
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[(5S,7S)-7-methyl-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-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-[5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile (CID 71483653) is 3-[[(5S,7S)-7-methyl-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-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-[5-(trifluoromethyl)pyrimidin-2-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-[5-(trifluoromethyl)pyrimidin-2-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(c3ncc(C(F)(F)F)cn3)C(=O)O2)C1.

What is the InChIKey of 3-[[(5S,7S)-7-methyl-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?

The InChIKey is RXQHVAVNIPUTPP-VXKWHMMOSA-N. The full InChI is InChI=1S/C23H21F3N6O2/c1-21(12-31-14-30-17-4-3-15(8-27)7-18(17)31)5-2-6-22(11-21)13-32(20(33)34-22)19-28-9-16(10-29-19)23(24,25)26/h3-4,7,9-10,14H,2,5-6,11-13H2,1H3/t21-,22-/m0/s1.

What are the key properties of 3-[[(5S,7S)-7-methyl-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile?

3-[[(5S,7S)-7-methyl-2-oxo-3-[5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile has a molecular weight of 470.46 g/mol, XLogP of 4.69, 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-[5-(trifluoromethyl)pyrimidin-2-yl]-1-oxa-3-azaspiro[4.5]decan-7-yl]methyl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 71483653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).