N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid

C26H30F4N4O5 — CID 53393897

IUPACN-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(COCc1ccccc1)NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29FN4O3.C2HF3O2/c25-20-7-4-8-21(15-20)29-18-27-23(31)24(29)9-12-28(13-10-24)14-11-26-22(30)17-32-16-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h1-8,15H,9-14,16-18H2,(H,26,30)(H,27,31);(H,6,7)
InChIKeyIRCXIXGLDDZLHX-UHFFFAOYSA-N
MW554.54 g/mol
LogP2.52
Rot. Bonds8

About N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid

N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 53393897) has the molecular formula C26H30F4N4O5 and a molecular weight of 554.54 g/mol. Its IUPAC name is N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID53393897
Molecular FormulaC26H30F4N4O5
Molecular Weight554.54 g/mol
Exact Mass554.22
IUPAC NameN-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(COCc1ccccc1)NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29FN4O3.C2HF3O2/c25-20-7-4-8-21(15-20)29-18-27-23(31)24(29)9-12-28(13-10-24)14-11-26-22(30)17-32-16-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h1-8,15H,9-14,16-18H2,(H,26,30)(H,27,31);(H,6,7)
InChIKeyIRCXIXGLDDZLHX-UHFFFAOYSA-N
XLogP2.52
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.54
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid (CID 53393897) is N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid is O=C(COCc1ccccc1)NCCN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is IRCXIXGLDDZLHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN4O3.C2HF3O2/c25-20-7-4-8-21(15-20)29-18-27-23(31)24(29)9-12-28(13-10-24)14-11-26-22(30)17-32-16-19-5-2-1-3-6-19;3-2(4,5)1(6)7/h1-8,15H,9-14,16-18H2,(H,26,30)(H,27,31);(H,6,7).
What are the key properties of N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid?
N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 554.54 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]-2-phenylmethoxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 53393897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).