1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C23H31F3N2O4 — CID 118742328

IUPAC1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC(c2ccccc2)C12CCN(CC1CCOCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-22-20(24)15-19(18-5-3-2-4-6-18)21(22)9-11-23(12-10-21)16-17-7-13-25-14-8-17;3-2(4,5)1(6)7/h2-6,17,19H,7-16H2,1H3;(H,6,7)
InChIKeyZVNTXOGRLOUQFI-UHFFFAOYSA-N
MW456.51 g/mol
LogP3.53
Rot. Bonds3

About 1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742328) has the molecular formula C23H31F3N2O4 and a molecular weight of 456.51 g/mol. Its IUPAC name is 1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742328
Molecular FormulaC23H31F3N2O4
Molecular Weight456.51 g/mol
Exact Mass456.22
IUPAC Name1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCN1C(=O)CC(c2ccccc2)C12CCN(CC1CCOCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H30N2O2.C2HF3O2/c1-22-20(24)15-19(18-5-3-2-4-6-18)21(22)9-11-23(12-10-21)16-17-7-13-25-14-8-17;3-2(4,5)1(6)7/h2-6,17,19H,7-16H2,1H3;(H,6,7)
InChIKeyZVNTXOGRLOUQFI-UHFFFAOYSA-N
XLogP3.53
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.51
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118742328) is 1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CN1C(=O)CC(c2ccccc2)C12CCN(CC1CCOCC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is ZVNTXOGRLOUQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2.C2HF3O2/c1-22-20(24)15-19(18-5-3-2-4-6-18)21(22)9-11-23(12-10-21)16-17-7-13-25-14-8-17;3-2(4,5)1(6)7/h2-6,17,19H,7-16H2,1H3;(H,6,7).
What are the key properties of 1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 456.51 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).