2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide

C21H19F5N2O3 — CID 134848566

IUPAC2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide
SMILESCc1cccc(N2CCC3(CC2)OCCO3)c1C(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H19F5N2O3/c1-11-3-2-4-12(28-7-5-21(6-8-28)30-9-10-31-21)13(11)20(29)27-19-17(25)15(23)14(22)16(24)18(19)26/h2-4H,5-10H2,1H3,(H,27,29)
InChIKeyKOWWCPGLEHYXBQ-UHFFFAOYSA-N
MW442.38 g/mol
LogP4.29
Rot. Bonds3

About 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide

2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide (PubChem CID 134848566) has the molecular formula C21H19F5N2O3 and a molecular weight of 442.38 g/mol. Its IUPAC name is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide.

Molecular Properties

Compound Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide
PubChem CID134848566
Molecular FormulaC21H19F5N2O3
Molecular Weight442.38 g/mol
Exact Mass442.13
IUPAC Name2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide
SMILESCc1cccc(N2CCC3(CC2)OCCO3)c1C(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H19F5N2O3/c1-11-3-2-4-12(28-7-5-21(6-8-28)30-9-10-31-21)13(11)20(29)27-19-17(25)15(23)14(22)16(24)18(19)26/h2-4H,5-10H2,1H3,(H,27,29)
InChIKeyKOWWCPGLEHYXBQ-UHFFFAOYSA-N
XLogP4.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 54.29
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide?
The IUPAC name of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide (CID 134848566) is 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide.
What is the SMILES notation for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide?
The canonical SMILES for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide is Cc1cccc(N2CCC3(CC2)OCCO3)c1C(=O)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide?
The InChIKey is KOWWCPGLEHYXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N2O3/c1-11-3-2-4-12(28-7-5-21(6-8-28)30-9-10-31-21)13(11)20(29)27-19-17(25)15(23)14(22)16(24)18(19)26/h2-4H,5-10H2,1H3,(H,27,29).
What are the key properties of 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide?
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide has a molecular weight of 442.38 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-6-methyl-N-(2,3,4,5,6-pentafluorophenyl)benzamide is sourced from PubChem (CID 134848566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).