8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C21H25F9N2O4 — CID 155849856

IUPAC8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(CC1)CCN(Cc1ccc(C(F)(F)F)cc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23F3N2.2C2HF3O2/c1-21-9-6-16(7-10-21)8-11-22(13-16)12-14-2-4-15(5-3-14)17(18,19)20;2*3-2(4,5)1(6)7/h2-5H,6-13H2,1H3;2*(H,6,7)
InChIKeyBZQUJHXMZIBUTH-UHFFFAOYSA-N
MW540.42 g/mol
LogP4.89
Rot. Bonds2

About 8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849856) has the molecular formula C21H25F9N2O4 and a molecular weight of 540.42 g/mol. Its IUPAC name is 8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID155849856
Molecular FormulaC21H25F9N2O4
Molecular Weight540.42 g/mol
Exact Mass540.17
IUPAC Name8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(CC1)CCN(Cc1ccc(C(F)(F)F)cc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23F3N2.2C2HF3O2/c1-21-9-6-16(7-10-21)8-11-22(13-16)12-14-2-4-15(5-3-14)17(18,19)20;2*3-2(4,5)1(6)7/h2-5H,6-13H2,1H3;2*(H,6,7)
InChIKeyBZQUJHXMZIBUTH-UHFFFAOYSA-N
XLogP4.89
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.42
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[(4-chlorophenyl)methyl]-2-methyl-2,7-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
CID 155843747
2-[(4-fluorophenyl)methyl]-7-[(1-methylpyrazol-4-yl)methyl]-2,7-diazaspiro[3.4]octane;bis(2,2,2-trifluoroacetic acid)
CID 155842471
2-(2-hydroxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70712571
4-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 80702504
7-ethylsulfonyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,7-diazaspiro[3.4]octane
CID 97392727
1-benzyl-3-methylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
CID 159201320
2-(cyclopropylmethyl)-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829242
2-benzyl-7-methyl-2,7-diazaspiro[4.4]nonane
CID 2868838
8-[(4-methoxyphenyl)methyl]-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decane;tris(2,2,2-trifluoroacetic acid)
CID 155845530
2-[(5-methylthiophen-2-yl)methyl]-7-(pyridin-4-ylmethyl)-2,7-diazaspiro[3.4]octane;tris(2,2,2-trifluoroacetic acid)
CID 155829044
N,N-bis(1H-imidazol-2-ylmethyl)-4-[[8-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decan-2-yl]methyl]benzamide
CID 67502820
7-[(2S)-2-fluoro-3-[4-(trifluoromethyl)phenyl]propyl]-2λ6-thia-7-azaspiro[3.4]octane 2,2-dioxide
CID 168907503

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 155849856) is 8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is CN1CCC2(CC1)CCN(Cc1ccc(C(F)(F)F)cc1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BZQUJHXMZIBUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N2.2C2HF3O2/c1-21-9-6-16(7-10-21)8-11-22(13-16)12-14-2-4-15(5-3-14)17(18,19)20;2*3-2(4,5)1(6)7/h2-5H,6-13H2,1H3;2*(H,6,7).
What are the key properties of 8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 540.42 g/mol, XLogP of 4.89, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).