2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid

C22H31F3N2O4 — CID 155832170

IUPAC2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)NC1COC2(CCN(CCc3ccccc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2.C2HF3O2/c1-16(2)19(23)21-18-14-20(24-15-18)9-12-22(13-10-20)11-8-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18H,8-15H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyBHDVNCVFWPNBQN-UHFFFAOYSA-N
MW444.49 g/mol
LogP3.26
Rot. Bonds5

About 2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid

2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid (PubChem CID 155832170) has the molecular formula C22H31F3N2O4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid
PubChem CID155832170
Molecular FormulaC22H31F3N2O4
Molecular Weight444.49 g/mol
Exact Mass444.22
IUPAC Name2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid
SMILESCC(C)C(=O)NC1COC2(CCN(CCc3ccccc3)CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30N2O2.C2HF3O2/c1-16(2)19(23)21-18-14-20(24-15-18)9-12-22(13-10-20)11-8-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18H,8-15H2,1-2H3,(H,21,23);(H,6,7)
InChIKeyBHDVNCVFWPNBQN-UHFFFAOYSA-N
XLogP3.26
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 53.26
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-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid (CID 155832170) is 2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid is CC(C)C(=O)NC1COC2(CCN(CCc3ccccc3)CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is BHDVNCVFWPNBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2.C2HF3O2/c1-16(2)19(23)21-18-14-20(24-15-18)9-12-22(13-10-20)11-8-17-6-4-3-5-7-17;3-2(4,5)1(6)7/h3-7,16,18H,8-15H2,1-2H3,(H,21,23);(H,6,7).
What are the key properties of 2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid?
2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 444.49 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[8-(2-phenylethyl)-1-oxa-8-azaspiro[4.5]decan-3-yl]propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155832170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).