2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

C22H26F7N3O5 — CID 118746896

IUPAC2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC(=O)N(c2cccc(F)c2)CC12CCN(CC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN3O.2C2HF3O2/c1-20-11-17(23)22(16-4-2-3-15(19)9-16)13-18(20)7-8-21(12-18)10-14-5-6-14;2*3-2(4,5)1(6)7/h2-4,9,14H,5-8,10-13H2,1H3;2*(H,6,7)
InChIKeyWETNVOJPJKMRQA-UHFFFAOYSA-N
MW545.45 g/mol
LogP3.23
Rot. Bonds3

About 2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)

2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746896) has the molecular formula C22H26F7N3O5 and a molecular weight of 545.45 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746896
Molecular FormulaC22H26F7N3O5
Molecular Weight545.45 g/mol
Exact Mass545.18
IUPAC Name2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CC(=O)N(c2cccc(F)c2)CC12CCN(CC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24FN3O.2C2HF3O2/c1-20-11-17(23)22(16-4-2-3-15(19)9-16)13-18(20)7-8-21(12-18)10-14-5-6-14;2*3-2(4,5)1(6)7/h2-4,9,14H,5-8,10-13H2,1H3;2*(H,6,7)
InChIKeyWETNVOJPJKMRQA-UHFFFAOYSA-N
XLogP3.23
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.45
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) (CID 118746896) is 2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is CN1CC(=O)N(c2cccc(F)c2)CC12CCN(CC1CC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is WETNVOJPJKMRQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN3O.2C2HF3O2/c1-20-11-17(23)22(16-4-2-3-15(19)9-16)13-18(20)7-8-21(12-18)10-14-5-6-14;2*3-2(4,5)1(6)7/h2-4,9,14H,5-8,10-13H2,1H3;2*(H,6,7).
What are the key properties of 2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid)?
2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 545.45 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-9-(3-fluorophenyl)-6-methyl-2,6,9-triazaspiro[4.5]decan-8-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).