(2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride

C21H23ClF3N3O — CID 118293952

About (2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride

(2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (PubChem CID 118293952) has the molecular formula C21H23ClF3N3O and a molecular weight of 425.88 g/mol. Its IUPAC name is (2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.

Molecular Properties

• Compound Name: (2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
• PubChem CID: 118293952
• Molecular Formula: C21H23ClF3N3O
• Molecular Weight: 425.88 g/mol
• Exact Mass: 425.15
• IUPAC Name: (2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride
• SMILES: CC1(C)C[C@@]2(CC[C@H](c3cc(-c4ccc(C(F)(F)F)cc4)ccn3)N2)C(=O)N1.Cl
• InChI: InChI=1S/C21H22F3N3O.ClH/c1-19(2)12-20(18(28)27-19)9-7-16(26-20)17-11-14(8-10-25-17)13-3-5-15(6-4-13)21(22,23)24;/h3-6,8,10-11,16,26H,7,9,12H2,1-2H3,(H,27,28);1H/t16-,20+;/m1./s1
• InChIKey: ALWMLUIQEMJTLX-PXPMWPIZSA-N
• XLogP: 4.65
• TPSA: 54.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.88
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?

The IUPAC name of (2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride (CID 118293952) is (2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride.

What is the SMILES notation for (2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?

The canonical SMILES for (2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is CC1(C)C[C@@]2(CC[C@H](c3cc(-c4ccc(C(F)(F)F)cc4)ccn3)N2)C(=O)N1.Cl.

What is the InChIKey of (2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?

The InChIKey is ALWMLUIQEMJTLX-PXPMWPIZSA-N. The full InChI is InChI=1S/C21H22F3N3O.ClH/c1-19(2)12-20(18(28)27-19)9-7-16(26-20)17-11-14(8-10-25-17)13-3-5-15(6-4-13)21(22,23)24;/h3-6,8,10-11,16,26H,7,9,12H2,1-2H3,(H,27,28);1H/t16-,20+;/m1./s1.

What are the key properties of (2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride?

(2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride has a molecular weight of 425.88 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-8,8-dimethyl-2-[4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]-1,7-diazaspiro[4.4]nonan-6-one;hydrochloride is sourced from PubChem (CID 118293952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).