8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)

C24H29F7N4O4 — CID 118746457

IUPAC8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccc(CN2CCCC23CCN(Cc2ccccc2F)CC3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN4.2C2HF3O2/c1-23-12-7-18(22-23)16-25-11-4-8-20(25)9-13-24(14-10-20)15-17-5-2-3-6-19(17)21;2*3-2(4,5)1(6)7/h2-3,5-7,12H,4,8-11,13-16H2,1H3;2*(H,6,7)
InChIKeyKXQRKYYIRWGKRJ-UHFFFAOYSA-N
MW570.51 g/mol
LogP4.46
Rot. Bonds4

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

8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746457) has the molecular formula C24H29F7N4O4 and a molecular weight of 570.51 g/mol. Its IUPAC name is 8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746457
Molecular FormulaC24H29F7N4O4
Molecular Weight570.51 g/mol
Exact Mass570.21
IUPAC Name8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccc(CN2CCCC23CCN(Cc2ccccc2F)CC3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN4.2C2HF3O2/c1-23-12-7-18(22-23)16-25-11-4-8-20(25)9-13-24(14-10-20)15-17-5-2-3-6-19(17)21;2*3-2(4,5)1(6)7/h2-3,5-7,12H,4,8-11,13-16H2,1H3;2*(H,6,7)
InChIKeyKXQRKYYIRWGKRJ-UHFFFAOYSA-N
XLogP4.46
TPSA98.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.51
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746457) is 8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cn1ccc(CN2CCCC23CCN(Cc2ccccc2F)CC3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KXQRKYYIRWGKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4.2C2HF3O2/c1-23-12-7-18(22-23)16-25-11-4-8-20(25)9-13-24(14-10-20)15-17-5-2-3-6-19(17)21;2*3-2(4,5)1(6)7/h2-3,5-7,12H,4,8-11,13-16H2,1H3;2*(H,6,7).
What are the key properties of 8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 570.51 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).