1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid

C19H24ClF3N2O3 — CID 155847464

IUPAC1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCC2(CN(Cc3ccc(Cl)cc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23ClN2O.C2HF3O2/c1-13(2)16(21)20-8-7-17(12-20)10-19(11-17)9-14-3-5-15(18)6-4-14;3-2(4,5)1(6)7/h3-6,13H,7-12H2,1-2H3;(H,6,7)
InChIKeyZRRJFVZTDHCUNP-UHFFFAOYSA-N
MW420.86 g/mol
LogP3.66
Rot. Bonds3

About 1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid

1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155847464) has the molecular formula C19H24ClF3N2O3 and a molecular weight of 420.86 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID155847464
Molecular FormulaC19H24ClF3N2O3
Molecular Weight420.86 g/mol
Exact Mass420.14
IUPAC Name1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)N1CCC2(CN(Cc3ccc(Cl)cc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23ClN2O.C2HF3O2/c1-13(2)16(21)20-8-7-17(12-20)10-19(11-17)9-14-3-5-15(18)6-4-14;3-2(4,5)1(6)7/h3-6,13H,7-12H2,1-2H3;(H,6,7)
InChIKeyZRRJFVZTDHCUNP-UHFFFAOYSA-N
XLogP3.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid (CID 155847464) is 1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid is CC(C)C(=O)N1CCC2(CN(Cc3ccc(Cl)cc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZRRJFVZTDHCUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O.C2HF3O2/c1-13(2)16(21)20-8-7-17(12-20)10-19(11-17)9-14-3-5-15(18)6-4-14;3-2(4,5)1(6)7/h3-6,13H,7-12H2,1-2H3;(H,6,7).
What are the key properties of 1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid?
1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 420.86 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methyl]-2,7-diazaspiro[3.4]octan-7-yl]-2-methylpropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155847464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).