2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

C23H26F7N3O4S — CID 118745798

IUPAC2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2CCC3(CCN(Cc4nccs4)CC3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3S.2C2HF3O2/c20-17-3-1-16(2-4-17)13-23-11-7-19(15-23)5-9-22(10-6-19)14-18-21-8-12-24-18;2*3-2(4,5)1(6)7/h1-4,8,12H,5-7,9-11,13-15H2;2*(H,6,7)
InChIKeyFBRHSBIHBLUMQO-UHFFFAOYSA-N
MW573.53 g/mol
LogP5.04
Rot. Bonds4

About 2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)

2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118745798) has the molecular formula C23H26F7N3O4S and a molecular weight of 573.53 g/mol. Its IUPAC name is 2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID118745798
Molecular FormulaC23H26F7N3O4S
Molecular Weight573.53 g/mol
Exact Mass573.15
IUPAC Name2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
SMILESFc1ccc(CN2CCC3(CCN(Cc4nccs4)CC3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C19H24FN3S.2C2HF3O2/c20-17-3-1-16(2-4-17)13-23-11-7-19(15-23)5-9-22(10-6-19)14-18-21-8-12-24-18;2*3-2(4,5)1(6)7/h1-4,8,12H,5-7,9-11,13-15H2;2*(H,6,7)
InChIKeyFBRHSBIHBLUMQO-UHFFFAOYSA-N
XLogP5.04
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.53
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) (CID 118745798) is 2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is Fc1ccc(CN2CCC3(CCN(Cc4nccs4)CC3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is FBRHSBIHBLUMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3S.2C2HF3O2/c20-17-3-1-16(2-4-17)13-23-11-7-19(15-23)5-9-22(10-6-19)14-18-21-8-12-24-18;2*3-2(4,5)1(6)7/h1-4,8,12H,5-7,9-11,13-15H2;2*(H,6,7).
What are the key properties of 2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)?
2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.53 g/mol, XLogP of 5.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-fluorophenyl)methyl]-2,8-diazaspiro[4.5]decan-8-yl]methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118745798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).