2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide

C23H27F3N2O — CID 155087973

IUPAC2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)C[C@H]1C[C@@H]2C[C@H](c3ccnc4ccc(F)cc34)C(F)(F)[C@@H]2C1
InChIInChI=1S/C23H27F3N2O/c1-22(2,3)28-21(29)10-13-8-14-11-19(23(25,26)18(14)9-13)16-6-7-27-20-5-4-15(24)12-17(16)20/h4-7,12-14,18-19H,8-11H2,1-3H3,(H,28,29)/t13-,14+,18+,19+/m0/s1
InChIKeyPLGCERDPMVSXSG-WTVLQJKYSA-N
MW404.48 g/mol
LogP5.44
Rot. Bonds3

About 2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide

2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide (PubChem CID 155087973) has the molecular formula C23H27F3N2O and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide.

Molecular Properties

Compound Name2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide
PubChem CID155087973
Molecular FormulaC23H27F3N2O
Molecular Weight404.48 g/mol
Exact Mass404.21
IUPAC Name2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide
SMILESCC(C)(C)NC(=O)C[C@H]1C[C@@H]2C[C@H](c3ccnc4ccc(F)cc34)C(F)(F)[C@@H]2C1
InChIInChI=1S/C23H27F3N2O/c1-22(2,3)28-21(29)10-13-8-14-11-19(23(25,26)18(14)9-13)16-6-7-27-20-5-4-15(24)12-17(16)20/h4-7,12-14,18-19H,8-11H2,1-3H3,(H,28,29)/t13-,14+,18+,19+/m0/s1
InChIKeyPLGCERDPMVSXSG-WTVLQJKYSA-N
XLogP5.44
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-tert-butylacetamide
CID 155087807
2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
CID 155016347
2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-3a,6a-dimethyl-1,2,3,4,5,6-hexahydropentalen-2-yl]-N-methylacetamide
CID 155016706
3-[5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylprop-1-en-2-amine
CID 155016751
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide;(2S)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;(2R)-2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide;2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)propanamide
CID 161361633
[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] 3,3-dimethylbutanoate;bis(1-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4,4-dimethylpentan-2-one)
CID 163528294
1-tert-butyl-2-[[4-(6-fluoroquinolin-4-yl)cyclohexyl]methyl]hydrazine
CID 175080471
methyl 2-[(3aS,6aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155087696
methyl (2R)-2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016560
2-[(3aR,6aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,2-difluoroacetic acid
CID 155087987
ethyl 2-[(3aS)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]propanoate
CID 155016691
ethyl 2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2-methylpropanoate
CID 155016727

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide?
The IUPAC name of 2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide (CID 155087973) is 2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide.
What is the SMILES notation for 2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide?
The canonical SMILES for 2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide is CC(C)(C)NC(=O)C[C@H]1C[C@@H]2C[C@H](c3ccnc4ccc(F)cc34)C(F)(F)[C@@H]2C1.
What is the InChIKey of 2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide?
The InChIKey is PLGCERDPMVSXSG-WTVLQJKYSA-N. The full InChI is InChI=1S/C23H27F3N2O/c1-22(2,3)28-21(29)10-13-8-14-11-19(23(25,26)18(14)9-13)16-6-7-27-20-5-4-15(24)12-17(16)20/h4-7,12-14,18-19H,8-11H2,1-3H3,(H,28,29)/t13-,14+,18+,19+/m0/s1.
What are the key properties of 2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide?
2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide has a molecular weight of 404.48 g/mol, XLogP of 5.44, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3aR,5R,6aR)-6,6-difluoro-5-(6-fluoroquinolin-4-yl)-2,3,3a,4,5,6a-hexahydro-1H-pentalen-2-yl]-N-tert-butylacetamide is sourced from PubChem (CID 155087973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).