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

C24H29F7N4O4 — CID 118746458

IUPAC8-[(3-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccc(CN2CCCC23CCN(Cc2cccc(F)c2)CC3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN4.2C2HF3O2/c1-23-11-6-19(22-23)16-25-10-3-7-20(25)8-12-24(13-9-20)15-17-4-2-5-18(21)14-17;2*3-2(4,5)1(6)7/h2,4-6,11,14H,3,7-10,12-13,15-16H2,1H3;2*(H,6,7)
InChIKeyYCMQCZNQHGFTQS-UHFFFAOYSA-N
MW570.51 g/mol
LogP4.46
Rot. Bonds4

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

8-[(3-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746458) has the molecular formula C24H29F7N4O4 and a molecular weight of 570.51 g/mol. Its IUPAC name is 8-[(3-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-[(3-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746458
Molecular FormulaC24H29F7N4O4
Molecular Weight570.51 g/mol
Exact Mass570.21
IUPAC Name8-[(3-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)
SMILESCn1ccc(CN2CCCC23CCN(Cc2cccc(F)c2)CC3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C20H27FN4.2C2HF3O2/c1-23-11-6-19(22-23)16-25-10-3-7-20(25)8-12-24(13-9-20)15-17-4-2-5-18(21)14-17;2*3-2(4,5)1(6)7/h2,4-6,11,14H,3,7-10,12-13,15-16H2,1H3;2*(H,6,7)
InChIKeyYCMQCZNQHGFTQS-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-[(3-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-[(3-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) (CID 118746458) is 8-[(3-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-[(3-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-[(3-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid) is Cn1ccc(CN2CCCC23CCN(Cc2cccc(F)c2)CC3)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-[(3-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is YCMQCZNQHGFTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4.2C2HF3O2/c1-23-11-6-19(22-23)16-25-10-3-7-20(25)8-12-24(13-9-20)15-17-4-2-5-18(21)14-17;2*3-2(4,5)1(6)7/h2,4-6,11,14H,3,7-10,12-13,15-16H2,1H3;2*(H,6,7).
What are the key properties of 8-[(3-fluorophenyl)methyl]-1-[(1-methylpyrazol-3-yl)methyl]-1,8-diazaspiro[4.5]decane;bis(2,2,2-trifluoroacetic acid)?
8-[(3-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-[(3-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 118746458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).