2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid

C23H33F3N2O4 — CID 155831280

IUPAC2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)NC1COCCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O2.C2HF3O2/c1-17(2)20(24)22-19-16-25-15-11-21(19)9-13-23(14-10-21)12-8-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,17,19H,8-16H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyQGRGXUUSURARMB-UHFFFAOYSA-N
MW458.52 g/mol
LogP3.51
Rot. Bonds5

About 2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid

2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155831280) has the molecular formula C23H33F3N2O4 and a molecular weight of 458.52 g/mol. Its IUPAC name is 2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID155831280
Molecular FormulaC23H33F3N2O4
Molecular Weight458.52 g/mol
Exact Mass458.24
IUPAC Name2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)NC1COCCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C21H32N2O2.C2HF3O2/c1-17(2)20(24)22-19-16-25-15-11-21(19)9-13-23(14-10-21)12-8-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,17,19H,8-16H2,1-2H3,(H,22,24);(H,6,7)
InChIKeyQGRGXUUSURARMB-UHFFFAOYSA-N
XLogP3.51
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.52
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid (CID 155831280) is 2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid is CC(C)C(=O)NC1COCCC12CCN(CCc1ccccc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is QGRGXUUSURARMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2.C2HF3O2/c1-17(2)20(24)22-19-16-25-15-11-21(19)9-13-23(14-10-21)12-8-18-6-4-3-5-7-18;3-2(4,5)1(6)7/h3-7,17,19H,8-16H2,1-2H3,(H,22,24);(H,6,7).
What are the key properties of 2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid?
2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.52 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[9-(2-phenylethyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).