6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide

C18H13Cl2F20N3O2 — CID 4676532

IUPAC6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide
SMILESO=C(NCCN1CCN(C(=O)C(F)(F)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)C(F)(F)Cl
InChIInChI=1S/C18H13Cl2F20N3O2/c19-17(37,38)15(33,34)13(29,30)11(25,26)9(21,22)7(44)41-1-2-42-3-5-43(6-4-42)8(45)10(23,24)12(27,28)14(31,32)16(35,36)18(20,39)40/h1-6H2,(H,41,44)
InChIKeyHKVQWFJFPFCZEO-UHFFFAOYSA-N
MW754.19 g/mol
LogP5.99
Rot. Bonds13

About 6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide

6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide (PubChem CID 4676532) has the molecular formula C18H13Cl2F20N3O2 and a molecular weight of 754.19 g/mol. Its IUPAC name is 6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide.

Molecular Properties

Compound Name6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide
PubChem CID4676532
Molecular FormulaC18H13Cl2F20N3O2
Molecular Weight754.19 g/mol
Exact Mass753.01
IUPAC Name6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide
SMILESO=C(NCCN1CCN(C(=O)C(F)(F)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)C(F)(F)Cl
InChIInChI=1S/C18H13Cl2F20N3O2/c19-17(37,38)15(33,34)13(29,30)11(25,26)9(21,22)7(44)41-1-2-42-3-5-43(6-4-42)8(45)10(23,24)12(27,28)14(31,32)16(35,36)18(20,39)40/h1-6H2,(H,41,44)
InChIKeyHKVQWFJFPFCZEO-UHFFFAOYSA-N
XLogP5.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.19
LogP ≤ 55.99
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 6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide?
The IUPAC name of 6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide (CID 4676532) is 6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide.
What is the SMILES notation for 6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide?
The canonical SMILES for 6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide is O=C(NCCN1CCN(C(=O)C(F)(F)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)C(F)(F)Cl.
What is the InChIKey of 6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide?
The InChIKey is HKVQWFJFPFCZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2F20N3O2/c19-17(37,38)15(33,34)13(29,30)11(25,26)9(21,22)7(44)41-1-2-42-3-5-43(6-4-42)8(45)10(23,24)12(27,28)14(31,32)16(35,36)18(20,39)40/h1-6H2,(H,41,44).
What are the key properties of 6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide?
6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide has a molecular weight of 754.19 g/mol, XLogP of 5.99, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[4-(6-chloro-2,2,3,3,4,4,5,5,6,6-decafluorohexanoyl)piperazin-1-yl]ethyl]-2,2,3,3,4,4,5,5,6,6-decafluorohexanamide is sourced from PubChem (CID 4676532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).