1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

C20H27F3N2O4 — CID 118742293

IUPAC1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)C(c2ccccc2)CC12CCN(CCO)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-2-20-17(22)16(15-6-4-3-5-7-15)14-18(20)8-10-19(11-9-18)12-13-21;3-2(4,5)1(6)7/h3-7,16,21H,2,8-14H2,1H3;(H,6,7)
InChIKeyQZEVDPWQRGBGKD-UHFFFAOYSA-N
MW416.44 g/mol
LogP2.48
Rot. Bonds4

About 1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid

1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (PubChem CID 118742293) has the molecular formula C20H27F3N2O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is 1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
PubChem CID118742293
Molecular FormulaC20H27F3N2O4
Molecular Weight416.44 g/mol
Exact Mass416.19
IUPAC Name1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
SMILESCCN1C(=O)C(c2ccccc2)CC12CCN(CCO)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H26N2O2.C2HF3O2/c1-2-20-17(22)16(15-6-4-3-5-7-15)14-18(20)8-10-19(11-9-18)12-13-21;3-2(4,5)1(6)7/h3-7,16,21H,2,8-14H2,1H3;(H,6,7)
InChIKeyQZEVDPWQRGBGKD-UHFFFAOYSA-N
XLogP2.48
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid (CID 118742293) is 1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is CCN1C(=O)C(c2ccccc2)CC12CCN(CCO)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is QZEVDPWQRGBGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.C2HF3O2/c1-2-20-17(22)16(15-6-4-3-5-7-15)14-18(20)8-10-19(11-9-18)12-13-21;3-2(4,5)1(6)7/h3-7,16,21H,2,8-14H2,1H3;(H,6,7).
What are the key properties of 1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid?
1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 416.44 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-8-(2-hydroxyethyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).