N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide

C22H21BrN2O2 — CID 155219140

IUPACN-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide
SMILESN#Cc1ccc(OC2CC3CC(NC(=O)c4ccccc4)CC3C2)cc1Br
InChIInChI=1S/C22H21BrN2O2/c23-21-12-19(7-6-15(21)13-24)27-20-10-16-8-18(9-17(16)11-20)25-22(26)14-4-2-1-3-5-14/h1-7,12,16-18,20H,8-11H2,(H,25,26)
InChIKeyULWGYNUONLKGRH-UHFFFAOYSA-N
MW425.33 g/mol
LogP4.69
Rot. Bonds4

About N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide

N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide (PubChem CID 155219140) has the molecular formula C22H21BrN2O2 and a molecular weight of 425.33 g/mol. Its IUPAC name is N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide.

Molecular Properties

Compound NameN-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide
PubChem CID155219140
Molecular FormulaC22H21BrN2O2
Molecular Weight425.33 g/mol
Exact Mass424.08
IUPAC NameN-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide
SMILESN#Cc1ccc(OC2CC3CC(NC(=O)c4ccccc4)CC3C2)cc1Br
InChIInChI=1S/C22H21BrN2O2/c23-21-12-19(7-6-15(21)13-24)27-20-10-16-8-18(9-17(16)11-20)25-22(26)14-4-2-1-3-5-14/h1-7,12,16-18,20H,8-11H2,(H,25,26)
InChIKeyULWGYNUONLKGRH-UHFFFAOYSA-N
XLogP4.69
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.33
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide?
The IUPAC name of N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide (CID 155219140) is N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide.
What is the SMILES notation for N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide?
The canonical SMILES for N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide is N#Cc1ccc(OC2CC3CC(NC(=O)c4ccccc4)CC3C2)cc1Br.
What is the InChIKey of N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide?
The InChIKey is ULWGYNUONLKGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrN2O2/c23-21-12-19(7-6-15(21)13-24)27-20-10-16-8-18(9-17(16)11-20)25-22(26)14-4-2-1-3-5-14/h1-7,12,16-18,20H,8-11H2,(H,25,26).
What are the key properties of N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide?
N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide has a molecular weight of 425.33 g/mol, XLogP of 4.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-bromo-4-cyanophenoxy)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]benzamide is sourced from PubChem (CID 155219140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).