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

C25H27F4IN4O4 — CID 56593071

IUPACN-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccccc1I.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26FIN4O2.C2HF3O2/c1-16(27-21(30)19-7-2-3-8-20(19)25)14-28-11-9-23(10-12-28)22(31)26-15-29(23)18-6-4-5-17(24)13-18;3-2(4,5)1(6)7/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30);(H,6,7)/t16-;/m0./s1
InChIKeyOTDWHBKNWBWPCQ-NTISSMGPSA-N
MW650.41 g/mol
LogP3.61
Rot. Bonds5

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

N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid (PubChem CID 56593071) has the molecular formula C25H27F4IN4O4 and a molecular weight of 650.41 g/mol. Its IUPAC name is N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid
PubChem CID56593071
Molecular FormulaC25H27F4IN4O4
Molecular Weight650.41 g/mol
Exact Mass650.10
IUPAC NameN-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccccc1I.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26FIN4O2.C2HF3O2/c1-16(27-21(30)19-7-2-3-8-20(19)25)14-28-11-9-23(10-12-28)22(31)26-15-29(23)18-6-4-5-17(24)13-18;3-2(4,5)1(6)7/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30);(H,6,7)/t16-;/m0./s1
InChIKeyOTDWHBKNWBWPCQ-NTISSMGPSA-N
XLogP3.61
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.41
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid (CID 56593071) is N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid is C[C@@H](CN1CCC2(CC1)C(=O)NCN2c1cccc(F)c1)NC(=O)c1ccccc1I.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is OTDWHBKNWBWPCQ-NTISSMGPSA-N. The full InChI is InChI=1S/C23H26FIN4O2.C2HF3O2/c1-16(27-21(30)19-7-2-3-8-20(19)25)14-28-11-9-23(10-12-28)22(31)26-15-29(23)18-6-4-5-17(24)13-18;3-2(4,5)1(6)7/h2-8,13,16H,9-12,14-15H2,1H3,(H,26,31)(H,27,30);(H,6,7)/t16-;/m0./s1.
What are the key properties of N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid?
N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 650.41 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]propan-2-yl]-2-iodobenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 56593071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).