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

C24H33F3N2O4 — CID 118742330

IUPAC1-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)CC(c2ccccc2)C12CCN(CC1CCOCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2O2.C2HF3O2/c1-2-24-21(25)16-20(19-6-4-3-5-7-19)22(24)10-12-23(13-11-22)17-18-8-14-26-15-9-18;3-2(4,5)1(6)7/h3-7,18,20H,2,8-17H2,1H3;(H,6,7)
InChIKeyUYKXCZUARLHHSH-UHFFFAOYSA-N
MW470.53 g/mol
LogP3.92
Rot. Bonds4

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

1-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742330) has the molecular formula C24H33F3N2O4 and a molecular weight of 470.53 g/mol. Its IUPAC name is 1-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742330
Molecular FormulaC24H33F3N2O4
Molecular Weight470.53 g/mol
Exact Mass470.24
IUPAC Name1-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)CC(c2ccccc2)C12CCN(CC1CCOCC1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32N2O2.C2HF3O2/c1-2-24-21(25)16-20(19-6-4-3-5-7-19)22(24)10-12-23(13-11-22)17-18-8-14-26-15-9-18;3-2(4,5)1(6)7/h3-7,18,20H,2,8-17H2,1H3;(H,6,7)
InChIKeyUYKXCZUARLHHSH-UHFFFAOYSA-N
XLogP3.92
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118742330) is 1-ethyl-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-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCN1C(=O)CC(c2ccccc2)C12CCN(CC1CCOCC1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is UYKXCZUARLHHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O2.C2HF3O2/c1-2-24-21(25)16-20(19-6-4-3-5-7-19)22(24)10-12-23(13-11-22)17-18-8-14-26-15-9-18;3-2(4,5)1(6)7/h3-7,18,20H,2,8-17H2,1H3;(H,6,7).
What are the key properties of 1-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 470.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-(oxan-4-ylmethyl)-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).