10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

C22H31F3N2O4 — CID 155867816

IUPAC10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCCC(C)N1CCOCC2(CC(=O)N(C(C)c3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2.C2HF3O2/c1-4-16(2)21-10-11-24-15-20(13-21)12-19(23)22(14-20)17(3)18-8-6-5-7-9-18;3-2(4,5)1(6)7/h5-9,16-17H,4,10-15H2,1-3H3;(H,6,7)
InChIKeyWIUHQMIHXYNPQU-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.73
Rot. Bonds4

About 10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid

10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (PubChem CID 155867816) has the molecular formula C22H31F3N2O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
PubChem CID155867816
Molecular FormulaC22H31F3N2O4
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Name10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid
SMILESCCC(C)N1CCOCC2(CC(=O)N(C(C)c3ccccc3)C2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2.C2HF3O2/c1-4-16(2)21-10-11-24-15-20(13-21)12-19(23)22(14-20)17(3)18-8-6-5-7-9-18;3-2(4,5)1(6)7/h5-9,16-17H,4,10-15H2,1-3H3;(H,6,7)
InChIKeyWIUHQMIHXYNPQU-UHFFFAOYSA-N
XLogP3.73
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid (CID 155867816) is 10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is CCC(C)N1CCOCC2(CC(=O)N(C(C)c3ccccc3)C2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
The InChIKey is WIUHQMIHXYNPQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.C2HF3O2/c1-4-16(2)21-10-11-24-15-20(13-21)12-19(23)22(14-20)17(3)18-8-6-5-7-9-18;3-2(4,5)1(6)7/h5-9,16-17H,4,10-15H2,1-3H3;(H,6,7).
What are the key properties of 10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid?
10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid has a molecular weight of 444.49 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-butan-2-yl-2-(1-phenylethyl)-7-oxa-2,10-diazaspiro[4.6]undecan-3-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155867816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).