(1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide

C18H19F5N2OS2 — CID 35621269

IUPAC(1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide
SMILESO=C(NNc1c(F)c(F)c(F)c(F)c1F)C1C[C@H]2CCC[C@@H](C1)C21SCCS1
InChIInChI=1S/C18H19F5N2OS2/c19-11-12(20)14(22)16(15(23)13(11)21)24-25-17(26)8-6-9-2-1-3-10(7-8)18(9)27-4-5-28-18/h8-10,24H,1-7H2,(H,25,26)/t8?,9-,10+
InChIKeyLGZOLTXYVKBJPC-PBINXNQUSA-N
MW438.49 g/mol
LogP4.83
Rot. Bonds3

About (1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide

(1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide (PubChem CID 35621269) has the molecular formula C18H19F5N2OS2 and a molecular weight of 438.49 g/mol. Its IUPAC name is (1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide.

Molecular Properties

Compound Name(1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide
PubChem CID35621269
Molecular FormulaC18H19F5N2OS2
Molecular Weight438.49 g/mol
Exact Mass438.09
IUPAC Name(1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide
SMILESO=C(NNc1c(F)c(F)c(F)c(F)c1F)C1C[C@H]2CCC[C@@H](C1)C21SCCS1
InChIInChI=1S/C18H19F5N2OS2/c19-11-12(20)14(22)16(15(23)13(11)21)24-25-17(26)8-6-9-2-1-3-10(7-8)18(9)27-4-5-28-18/h8-10,24H,1-7H2,(H,25,26)/t8?,9-,10+
InChIKeyLGZOLTXYVKBJPC-PBINXNQUSA-N
XLogP4.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide?
The IUPAC name of (1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide (CID 35621269) is (1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide.
What is the SMILES notation for (1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide?
The canonical SMILES for (1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide is O=C(NNc1c(F)c(F)c(F)c(F)c1F)C1C[C@H]2CCC[C@@H](C1)C21SCCS1.
What is the InChIKey of (1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide?
The InChIKey is LGZOLTXYVKBJPC-PBINXNQUSA-N. The full InChI is InChI=1S/C18H19F5N2OS2/c19-11-12(20)14(22)16(15(23)13(11)21)24-25-17(26)8-6-9-2-1-3-10(7-8)18(9)27-4-5-28-18/h8-10,24H,1-7H2,(H,25,26)/t8?,9-,10+.
What are the key properties of (1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide?
(1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide has a molecular weight of 438.49 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,5'R)-N'-(2,3,4,5,6-pentafluorophenyl)spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carbohydrazide is sourced from PubChem (CID 35621269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).