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

C19H26F2N2O2 — CID 134706613

IUPACN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)COc3ccc(F)cc3F)C[C@@H]2C1
InChIInChI=1S/C19H26F2N2O2/c1-22(2)15-6-12-8-16(9-13(12)7-15)23(3)19(24)11-25-18-5-4-14(20)10-17(18)21/h4-5,10,12-13,15-16H,6-9,11H2,1-3H3/t12-,13+,15?,16?
InChIKeyKFZNCHBGMOMZSW-YPXDRJKUSA-N
MW352.43 g/mol
LogP2.92
Rot. Bonds5

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

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide (PubChem CID 134706613) has the molecular formula C19H26F2N2O2 and a molecular weight of 352.43 g/mol. Its IUPAC name is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide.

Molecular Properties

Compound NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide
PubChem CID134706613
Molecular FormulaC19H26F2N2O2
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC NameN-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide
SMILESCN(C)C1C[C@@H]2CC(N(C)C(=O)COc3ccc(F)cc3F)C[C@@H]2C1
InChIInChI=1S/C19H26F2N2O2/c1-22(2)15-6-12-8-16(9-13(12)7-15)23(3)19(24)11-25-18-5-4-14(20)10-17(18)21/h4-5,10,12-13,15-16H,6-9,11H2,1-3H3/t12-,13+,15?,16?
InChIKeyKFZNCHBGMOMZSW-YPXDRJKUSA-N
XLogP2.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide
CID 134704174
2-[2-[cyclopropyl(methyl)amino]-2-oxoethoxy]-5-fluorobenzoic acid
CID 113281438
N-cyclopropyl-2-(2,4-difluorophenoxy)-N-(2-hydroxyethyl)acetamide
CID 43577200
2-[2-(2-aminoethyl)-4-fluorophenoxy]-N-cyclopropyl-N-methylacetamide
CID 107699900
2-(2-bromo-4-fluorophenoxy)-N-cyclohexyl-N-methylacetamide
CID 112786473
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,3-dimethylphenoxy)-N-methylacetamide
CID 134707544
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-piperidin-4-ylacetamide
CID 119443331
N-cyclobutyl-2-(2,4-difluorophenoxy)-N-(3-hydroxypropyl)acetamide
CID 102866483
2-(4-bromo-2-fluorophenoxy)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119553015
methyl 2-(2,4-difluorophenoxy)acetate
CID 23434554
2-(2,4-difluorophenoxy)-N-piperidin-4-yl-N-propylacetamide;hydrochloride
CID 119824020
2-(2-chloro-4-fluorophenoxy)-N-methyl-N-piperidin-4-ylacetamide;hydrochloride
CID 119441205

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-(2,4-difluorophenoxy)-N-methylacetamide?
The IUPAC name of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide (CID 134706613) is N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide.
What is the SMILES notation for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide?
The canonical SMILES for N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide is CN(C)C1C[C@@H]2CC(N(C)C(=O)COc3ccc(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-(2,4-difluorophenoxy)-N-methylacetamide?
The InChIKey is KFZNCHBGMOMZSW-YPXDRJKUSA-N. The full InChI is InChI=1S/C19H26F2N2O2/c1-22(2)15-6-12-8-16(9-13(12)7-15)23(3)19(24)11-25-18-5-4-14(20)10-17(18)21/h4-5,10,12-13,15-16H,6-9,11H2,1-3H3/t12-,13+,15?,16?.
What are the key properties of N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide?
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-(2,4-difluorophenoxy)-N-methylacetamide has a molecular weight of 352.43 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 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-(2,4-difluorophenoxy)-N-methylacetamide is sourced from PubChem (CID 134706613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).