N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide

C18H24F2N2O — CID 134704174

IUPACN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3ccc(F)cc3F)C[C@@H]2C1
InChIInChI=1S/C18H24F2N2O/c1-21(2)14-6-11-8-15(9-12(11)7-14)22(3)18(23)16-5-4-13(19)10-17(16)20/h4-5,10-12,14-15H,6-9H2,1-3H3/t11-,12+,14?,15?
InChIKeyNJAIPAODVFZAJJ-AVJIGQEQSA-N
MW322.40 g/mol
LogP3.16
Rot. Bonds3

About N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide (PubChem CID 134704174) has the molecular formula C18H24F2N2O and a molecular weight of 322.40 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide
PubChem CID134704174
Molecular FormulaC18H24F2N2O
Molecular Weight322.40 g/mol
Exact Mass322.19
IUPAC NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)c3ccc(F)cc3F)C[C@@H]2C1
InChIInChI=1S/C18H24F2N2O/c1-21(2)14-6-11-8-15(9-12(11)7-14)22(3)18(23)16-5-4-13(19)10-17(16)20/h4-5,10-12,14-15H,6-9H2,1-3H3/t11-,12+,14?,15?
InChIKeyNJAIPAODVFZAJJ-AVJIGQEQSA-N
XLogP3.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide with MolForge

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Related Compounds

N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide
CID 134704150
2,4-difluoro-N-methyl-N-piperidin-4-ylbenzamide;hydrochloride
CID 119443342
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide
CID 134706613
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-dimethoxy-N-methylbenzamide
CID 134705360
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-amino-5-hydroxy-N-methylbenzamide
CID 134711911
N-cyclopropyl-2-fluoro-4-hydroxy-N-methylbenzamide
CID 103940160
N-cyclobutyl-2-fluoro-4-hydroxy-N-methylbenzamide
CID 103940219
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide
CID 134702857
3-[(4-fluoro-2-methylbenzoyl)-methylamino]cyclobutane-1-carboxylic acid
CID 154763620
N-cyclopropyl-4-fluoro-N,2-dimethylbenzamide
CID 115745650
N-(cyclopropylmethyl)-2,4-difluoro-N-methylbenzamide
CID 94158144
N-cyclobutyl-4-fluoro-N,2-dimethylbenzamide
CID 115745905

Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide?
The IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide (CID 134704174) is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide.
What is the SMILES notation for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide?
The canonical SMILES for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)c3ccc(F)cc3F)C[C@@H]2C1.
What is the InChIKey of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide?
The InChIKey is NJAIPAODVFZAJJ-AVJIGQEQSA-N. The full InChI is InChI=1S/C18H24F2N2O/c1-21(2)14-6-11-8-15(9-12(11)7-14)22(3)18(23)16-5-4-13(19)10-17(16)20/h4-5,10-12,14-15H,6-9H2,1-3H3/t11-,12+,14?,15?.
What are the key properties of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide?
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide has a molecular weight of 322.40 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide is sourced from PubChem (CID 134704174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).