4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C17H21F8N3O4S — CID 155869488

IUPAC4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CNCCC3(F)F)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19F2N3S.2C2HF3O2/c1-10-17-11(7-19-10)6-18-5-3-12(9-18)8-16-4-2-13(12,14)15;2*3-2(4,5)1(6)7/h7,16H,2-6,8-9H2,1H3;2*(H,6,7)
InChIKeyZHXTYHKCLYBXRK-UHFFFAOYSA-N
MW515.42 g/mol
LogP3.54
Rot. Bonds2

About 4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155869488) has the molecular formula C17H21F8N3O4S and a molecular weight of 515.42 g/mol. Its IUPAC name is 4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID155869488
Molecular FormulaC17H21F8N3O4S
Molecular Weight515.42 g/mol
Exact Mass515.11
IUPAC Name4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESCc1nc(CN2CCC3(CNCCC3(F)F)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C13H19F2N3S.2C2HF3O2/c1-10-17-11(7-19-10)6-18-5-3-12(9-18)8-16-4-2-13(12,14)15;2*3-2(4,5)1(6)7/h7,16H,2-6,8-9H2,1H3;2*(H,6,7)
InChIKeyZHXTYHKCLYBXRK-UHFFFAOYSA-N
XLogP3.54
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.42
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

4-[[8-Ethyl-3-(methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745718
4-[[3-(Methoxymethyl)-2,8-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 118745723
(1R,5S)-8-[(4-methyl-1,3-thiazol-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-amine;2,2,2-trifluoroacetic acid
CID 175846973
4-[[(5S)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole
CID 97502496
4-[[(5R)-6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl]methyl]-2-methyl-1,3-thiazole
CID 97502497
4-((10,10-Difluoro-2,7-diazaspiro[4.5]decan-2-yl)methyl)-2-methylthiazole
CID 121229543
1-[10,10-Difluoro-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl]-3-fluoropropan-1-one
CID 131691167
N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155831100
N,N-dimethyl-2-[8-[(2-methyl-1,3-thiazol-4-yl)methyl]-1-oxo-2,8-diazaspiro[4.5]decan-2-yl]acetamide;2,2,2-trifluoroacetic acid
CID 155832911
1-[1-[(2-Methyl-1,3-thiazol-4-yl)methyl]-1,8-diazaspiro[4.5]decan-8-yl]ethanone;2,2,2-trifluoroacetic acid
CID 155834789
(3aS,7aS)-N,N-dimethyl-2-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-sulfonamide;2,2,2-trifluoroacetic acid
CID 155840663
8-[(2-Methyl-1,3-thiazol-4-yl)methyl]-2,8-diazaspiro[4.5]decan-1-one;2,2,2-trifluoroacetic acid
CID 155845691

Frequently Asked Questions

What is the IUPAC name of 4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 155869488) is 4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Cc1nc(CN2CCC3(CNCCC3(F)F)C2)cs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZHXTYHKCLYBXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3S.2C2HF3O2/c1-10-17-11(7-19-10)6-18-5-3-12(9-18)8-16-4-2-13(12,14)15;2*3-2(4,5)1(6)7/h7,16H,2-6,8-9H2,1H3;2*(H,6,7).
What are the key properties of 4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 515.42 g/mol, XLogP of 3.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6,6-difluoro-2,9-diazaspiro[4.5]decan-2-yl)methyl]-2-methyl-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155869488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).