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

C20H26F3N3O5 — CID 130200672

IUPAC2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)O)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O3.C2HF3O2/c1-20(2)18(14-6-4-3-5-7-14)10-8-17(9-11-18)13-21(12-15(22)23)16(24)19-17;3-2(4,5)1(6)7/h3-7H,8-13H2,1-2H3,(H,19,24)(H,22,23);(H,6,7)
InChIKeyYVQVVVWRAFIFGF-UHFFFAOYSA-N
MW445.44 g/mol
LogP2.50
Rot. Bonds4

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

2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 130200672) has the molecular formula C20H26F3N3O5 and a molecular weight of 445.44 g/mol. Its IUPAC name is 2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID130200672
Molecular FormulaC20H26F3N3O5
Molecular Weight445.44 g/mol
Exact Mass445.18
IUPAC Name2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)O)C(=O)N2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H25N3O3.C2HF3O2/c1-20(2)18(14-6-4-3-5-7-14)10-8-17(9-11-18)13-21(12-15(22)23)16(24)19-17;3-2(4,5)1(6)7/h3-7H,8-13H2,1-2H3,(H,19,24)(H,22,23);(H,6,7)
InChIKeyYVQVVVWRAFIFGF-UHFFFAOYSA-N
XLogP2.50
TPSA110.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid (CID 130200672) is 2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid is CN(C)C1(c2ccccc2)CCC2(CC1)CN(CC(=O)O)C(=O)N2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YVQVVVWRAFIFGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3.C2HF3O2/c1-20(2)18(14-6-4-3-5-7-14)10-8-17(9-11-18)13-21(12-15(22)23)16(24)19-17;3-2(4,5)1(6)7/h3-7H,8-13H2,1-2H3,(H,19,24)(H,22,23);(H,6,7).
What are the key properties of 2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid?
2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 445.44 g/mol, XLogP of 2.50, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(dimethylamino)-2-oxo-8-phenyl-1,3-diazaspiro[4.5]decan-3-yl]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130200672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).