4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one

C16H18F5N3O2 — CID 130323701

IUPAC4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C1N(CC(O)NCC(F)(F)F)c2ccc(F)c(F)c2C12CCNCC2
InChIInChI=1S/C16H18F5N3O2/c17-9-1-2-10-12(13(9)18)15(3-5-22-6-4-15)14(26)24(10)7-11(25)23-8-16(19,20)21/h1-2,11,22-23,25H,3-8H2
InChIKeyNSLLTPLHGINLMF-UHFFFAOYSA-N
MW379.33 g/mol
LogP1.40
Rot. Bonds4

About 4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one

4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one (PubChem CID 130323701) has the molecular formula C16H18F5N3O2 and a molecular weight of 379.33 g/mol. Its IUPAC name is 4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one.

Molecular Properties

Compound Name4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one
PubChem CID130323701
Molecular FormulaC16H18F5N3O2
Molecular Weight379.33 g/mol
Exact Mass379.13
IUPAC Name4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one
SMILESO=C1N(CC(O)NCC(F)(F)F)c2ccc(F)c(F)c2C12CCNCC2
InChIInChI=1S/C16H18F5N3O2/c17-9-1-2-10-12(13(9)18)15(3-5-22-6-4-15)14(26)24(10)7-11(25)23-8-16(19,20)21/h1-2,11,22-23,25H,3-8H2
InChIKeyNSLLTPLHGINLMF-UHFFFAOYSA-N
XLogP1.40
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one?
The IUPAC name of 4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one (CID 130323701) is 4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one.
What is the SMILES notation for 4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one?
The canonical SMILES for 4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one is O=C1N(CC(O)NCC(F)(F)F)c2ccc(F)c(F)c2C12CCNCC2.
What is the InChIKey of 4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one?
The InChIKey is NSLLTPLHGINLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5N3O2/c17-9-1-2-10-12(13(9)18)15(3-5-22-6-4-15)14(26)24(10)7-11(25)23-8-16(19,20)21/h1-2,11,22-23,25H,3-8H2.
What are the key properties of 4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one?
4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one has a molecular weight of 379.33 g/mol, XLogP of 1.40, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-1-[2-hydroxy-2-(2,2,2-trifluoroethylamino)ethyl]spiro[indole-3,4'-piperidine]-2-one is sourced from PubChem (CID 130323701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).