2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide

C21H20ClFN2O — CID 155087872

IUPAC2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
SMILESO=C(C[C@@H]1C[C@@H]2CC(c3ccncc3F)=C[C@@H]2C1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClFN2O/c22-17-1-3-18(4-2-17)25-21(26)9-13-7-14-10-16(11-15(14)8-13)19-5-6-24-12-20(19)23/h1-6,10,12-15H,7-9,11H2,(H,25,26)/t13-,14-,15+/m0/s1
InChIKeyFRIGIQUPXWDLGH-SOUVJXGZSA-N
MW370.86 g/mol
LogP5.33
Rot. Bonds4

About 2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide

2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 155087872) has the molecular formula C21H20ClFN2O and a molecular weight of 370.86 g/mol. Its IUPAC name is 2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
PubChem CID155087872
Molecular FormulaC21H20ClFN2O
Molecular Weight370.86 g/mol
Exact Mass370.12
IUPAC Name2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
SMILESO=C(C[C@@H]1C[C@@H]2CC(c3ccncc3F)=C[C@@H]2C1)Nc1ccc(Cl)cc1
InChIInChI=1S/C21H20ClFN2O/c22-17-1-3-18(4-2-17)25-21(26)9-13-7-14-10-16(11-15(14)8-13)19-5-6-24-12-20(19)23/h1-6,10,12-15H,7-9,11H2,(H,25,26)/t13-,14-,15+/m0/s1
InChIKeyFRIGIQUPXWDLGH-SOUVJXGZSA-N
XLogP5.33
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.86
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3aR)-5-(6-fluoroquinolin-4-yl)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
CID 155016347
N-(4-chlorophenyl)-2-[(1R,2S,4S,6R,8R)-4-(6-fluoroquinolin-4-yl)-8-tricyclo[4.3.0.02,4]nonanyl]acetamide
CID 155087751
2-[(3aR,6aS)-5-quinolin-4-yloxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide
CID 155087668
N-(4-chlorophenyl)-2-(4,4-difluorocyclohexyl)acetamide
CID 121319752
N-(4-chlorophenyl)-2-(1,1-dioxothian-4-yl)acetamide
CID 110858953
2-(4-acetylcyclohexyl)-N-(4-chlorophenyl)acetamide
CID 121319520
bis(2-[4-(4-chloro-2-fluorophenyl)cyclohexyl]-N-(4-chlorophenyl)acetamide);methane
CID 167552414
2-cyclopentyl-N-pyridin-4-ylacetamide
CID 11839759
N-(4-chloro-3-fluorophenyl)-2-cyclohexylacetamide;1,3-thiazole
CID 145078223
N-(4-chlorophenyl)-2-[4-(2,3-difluorophenyl)cyclohexyl]acetamide
CID 174865886
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
2-cyclopropyl-N-pyridin-3-ylacetamide
CID 131129634

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of 2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide (CID 155087872) is 2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for 2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for 2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide is O=C(C[C@@H]1C[C@@H]2CC(c3ccncc3F)=C[C@@H]2C1)Nc1ccc(Cl)cc1.
What is the InChIKey of 2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is FRIGIQUPXWDLGH-SOUVJXGZSA-N. The full InChI is InChI=1S/C21H20ClFN2O/c22-17-1-3-18(4-2-17)25-21(26)9-13-7-14-10-16(11-15(14)8-13)19-5-6-24-12-20(19)23/h1-6,10,12-15H,7-9,11H2,(H,25,26)/t13-,14-,15+/m0/s1.
What are the key properties of 2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide?
2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 370.86 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3aR,6aR)-5-(3-fluoro-4-pyridinyl)-1,2,3,3a,4,6a-hexahydropentalen-2-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 155087872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).