2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C17H18F4IN3O2 — CID 130323628

IUPAC2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CCNCC2)c2c1ccc(F)c2CI)NCC(F)(F)F
InChIInChI=1S/C17H18F4IN3O2/c18-11-1-2-12-14(10(11)7-22)16(3-5-23-6-4-16)15(27)25(12)8-13(26)24-9-17(19,20)21/h1-2,23H,3-9H2,(H,24,26)
InChIKeyJJWAZWMKHRDCEJ-UHFFFAOYSA-N
MW499.25 g/mol
LogP2.41
Rot. Bonds4

About 2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 130323628) has the molecular formula C17H18F4IN3O2 and a molecular weight of 499.25 g/mol. Its IUPAC name is 2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID130323628
Molecular FormulaC17H18F4IN3O2
Molecular Weight499.25 g/mol
Exact Mass499.04
IUPAC Name2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(CN1C(=O)C2(CCNCC2)c2c1ccc(F)c2CI)NCC(F)(F)F
InChIInChI=1S/C17H18F4IN3O2/c18-11-1-2-12-14(10(11)7-22)16(3-5-23-6-4-16)15(27)25(12)8-13(26)24-9-17(19,20)21/h1-2,23H,3-9H2,(H,24,26)
InChIKeyJJWAZWMKHRDCEJ-UHFFFAOYSA-N
XLogP2.41
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.25
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 130323628) is 2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is O=C(CN1C(=O)C2(CCNCC2)c2c1ccc(F)c2CI)NCC(F)(F)F.
What is the InChIKey of 2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is JJWAZWMKHRDCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4IN3O2/c18-11-1-2-12-14(10(11)7-22)16(3-5-23-6-4-16)15(27)25(12)8-13(26)24-9-17(19,20)21/h1-2,23H,3-9H2,(H,24,26).
What are the key properties of 2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 499.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-4-(iodomethyl)-2-oxospiro[indole-3,4'-piperidine]-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 130323628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).