5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide

C16H13Cl2F16N3O2 — CID 3472557

IUPAC5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide
SMILESO=C(NCCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C16H13Cl2F16N3O2/c17-15(31,32)13(27,28)11(23,24)9(19,20)7(38)35-1-2-36-3-5-37(6-4-36)8(39)10(21,22)12(25,26)14(29,30)16(18,33)34/h1-6H2,(H,35,38)
InChIKeyLUBQQDYVISIXLN-UHFFFAOYSA-N
MW654.17 g/mol
LogP4.72
Rot. Bonds11

About 5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide

5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide (PubChem CID 3472557) has the molecular formula C16H13Cl2F16N3O2 and a molecular weight of 654.17 g/mol. Its IUPAC name is 5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide.

Molecular Properties

Compound Name5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide
PubChem CID3472557
Molecular FormulaC16H13Cl2F16N3O2
Molecular Weight654.17 g/mol
Exact Mass653.01
IUPAC Name5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide
SMILESO=C(NCCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl
InChIInChI=1S/C16H13Cl2F16N3O2/c17-15(31,32)13(27,28)11(23,24)9(19,20)7(38)35-1-2-36-3-5-37(6-4-36)8(39)10(21,22)12(25,26)14(29,30)16(18,33)34/h1-6H2,(H,35,38)
InChIKeyLUBQQDYVISIXLN-UHFFFAOYSA-N
XLogP4.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.17
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide?
The IUPAC name of 5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide (CID 3472557) is 5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide.
What is the SMILES notation for 5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide?
The canonical SMILES for 5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide is O=C(NCCN1CCN(C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)Cl.
What is the InChIKey of 5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide?
The InChIKey is LUBQQDYVISIXLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2F16N3O2/c17-15(31,32)13(27,28)11(23,24)9(19,20)7(38)35-1-2-36-3-5-37(6-4-36)8(39)10(21,22)12(25,26)14(29,30)16(18,33)34/h1-6H2,(H,35,38).
What are the key properties of 5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide?
5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide has a molecular weight of 654.17 g/mol, XLogP of 4.72, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-[4-(5-chloro-2,2,3,3,4,4,5,5-octafluoropentanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5-octafluoropentanamide is sourced from PubChem (CID 3472557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).