2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile

C22H27F3N4O — CID 118370045

About 2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile

2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile (PubChem CID 118370045) has the molecular formula C22H27F3N4O and a molecular weight of 420.48 g/mol. Its IUPAC name is 2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile
• PubChem CID: 118370045
• Molecular Formula: C22H27F3N4O
• Molecular Weight: 420.48 g/mol
• Exact Mass: 420.21
• IUPAC Name: 2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile
• SMILES: N#CCC1CCC(N2CC[C@@]3(CCCN(c4ccc(C(F)(F)F)cn4)C3)C2=O)CC1
• InChI: InChI=1S/C22H27F3N4O/c23-22(24,25)17-4-7-19(27-14-17)28-12-1-9-21(15-28)10-13-29(20(21)30)18-5-2-16(3-6-18)8-11-26/h4,7,14,16,18H,1-3,5-6,8-10,12-13,15H2/t16?,18?,21-/m1/s1
• InChIKey: LPUIOPIYMGWBOX-QYGXFBIXSA-N
• XLogP: 4.39
• TPSA: 60.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.48
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile?

The IUPAC name of 2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile (CID 118370045) is 2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile.

What is the SMILES notation for 2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile?

The canonical SMILES for 2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile is N#CCC1CCC(N2CC[C@@]3(CCCN(c4ccc(C(F)(F)F)cn4)C3)C2=O)CC1.

What is the InChIKey of 2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile?

The InChIKey is LPUIOPIYMGWBOX-QYGXFBIXSA-N. The full InChI is InChI=1S/C22H27F3N4O/c23-22(24,25)17-4-7-19(27-14-17)28-12-1-9-21(15-28)10-13-29(20(21)30)18-5-2-16(3-6-18)8-11-26/h4,7,14,16,18H,1-3,5-6,8-10,12-13,15H2/t16?,18?,21-/m1/s1.

What are the key properties of 2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile?

2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile has a molecular weight of 420.48 g/mol, XLogP of 4.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5R)-1-oxo-9-[5-(trifluoromethyl)-2-pyridinyl]-2,9-diazaspiro[4.5]decan-2-yl]cyclohexyl]acetonitrile is sourced from PubChem (CID 118370045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).