2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid

C25H33F4N3O5 — CID 130200829

IUPAC2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC(=O)O)C(=O)N2CC1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32FN3O3.C2HF3O2/c1-25(2)23(18-7-4-8-19(24)13-18)11-9-22(10-12-23)16-26(15-20(28)29)21(30)27(22)14-17-5-3-6-17;3-2(4,5)1(6)7/h4,7-8,13,17H,3,5-6,9-12,14-16H2,1-2H3,(H,28,29);(H,6,7)
InChIKeyBZPZFTGYUKSEOF-UHFFFAOYSA-N
MW531.55 g/mol
LogP4.15
Rot. Bonds6

About 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid

2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 130200829) has the molecular formula C25H33F4N3O5 and a molecular weight of 531.55 g/mol. Its IUPAC name is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID130200829
Molecular FormulaC25H33F4N3O5
Molecular Weight531.55 g/mol
Exact Mass531.24
IUPAC Name2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC(=O)O)C(=O)N2CC1CCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32FN3O3.C2HF3O2/c1-25(2)23(18-7-4-8-19(24)13-18)11-9-22(10-12-23)16-26(15-20(28)29)21(30)27(22)14-17-5-3-6-17;3-2(4,5)1(6)7/h4,7-8,13,17H,3,5-6,9-12,14-16H2,1-2H3,(H,28,29);(H,6,7)
InChIKeyBZPZFTGYUKSEOF-UHFFFAOYSA-N
XLogP4.15
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 130200829) is 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid is CN(C)C1(c2cccc(F)c2)CCC2(CC1)CN(CC(=O)O)C(=O)N2CC1CCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BZPZFTGYUKSEOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN3O3.C2HF3O2/c1-25(2)23(18-7-4-8-19(24)13-18)11-9-22(10-12-23)16-26(15-20(28)29)21(30)27(22)14-17-5-3-6-17;3-2(4,5)1(6)7/h4,7-8,13,17H,3,5-6,9-12,14-16H2,1-2H3,(H,28,29);(H,6,7).
What are the key properties of 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 531.55 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(cyclobutylmethyl)-8-(dimethylamino)-8-(3-fluorophenyl)-2-oxo-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130200829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).