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

C16H20FNO2 — CID 134702857

IUPACN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C16H20FNO2/c1-18(16(20)10-2-4-13(17)5-3-10)14-6-11-8-15(19)9-12(11)7-14/h2-5,11-12,14-15,19H,6-9H2,1H3/t11-,12+,14?,15?
InChIKeyKGTAYBGOTHMFGV-AVJIGQEQSA-N
MW277.34 g/mol
LogP2.45
Rot. Bonds2

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

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide (PubChem CID 134702857) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide
PubChem CID134702857
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide
SMILESCN(C(=O)c1ccc(F)cc1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C16H20FNO2/c1-18(16(20)10-2-4-13(17)5-3-10)14-6-11-8-15(19)9-12(11)7-14/h2-5,11-12,14-15,19H,6-9H2,1H3/t11-,12+,14?,15?
InChIKeyKGTAYBGOTHMFGV-AVJIGQEQSA-N
XLogP2.45
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-[[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-methylamino]-3-oxopropyl]-4-fluorobenzamide
CID 134704994
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-(2,4-dioxoimidazolidin-1-yl)-N-methylbenzamide
CID 162635550
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 134706957
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-4-(2-oxopyrrolidin-1-yl)benzamide
CID 134702962
N-[(3aR,6aS)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N,2-dimethylbenzamide
CID 134704150
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide
CID 157017018
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-methylsulfonylbenzamide
CID 134712002
N-[(3aS,6aR)-5-(dimethylamino)-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-2,4-difluoro-N-methylbenzamide
CID 134704174
N-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methylnaphthalene-1-carboxamide
CID 134706743
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-2-(1,1,2,2-tetrafluoroethoxy)benzamide
CID 157012131
N-[(4aR,6R,7aR)-3-oxo-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-6-yl]-4-fluoro-3-hydroxy-N-methylbenzamide
CID 135099417
N,N-dicyclohexyl-4-fluorobenzamide
CID 784952

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide?
The IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide (CID 134702857) is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide.
What is the SMILES notation for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide?
The canonical SMILES for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide is CN(C(=O)c1ccc(F)cc1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide?
The InChIKey is KGTAYBGOTHMFGV-AVJIGQEQSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-18(16(20)10-2-4-13(17)5-3-10)14-6-11-8-15(19)9-12(11)7-14/h2-5,11-12,14-15,19H,6-9H2,1H3/t11-,12+,14?,15?.
What are the key properties of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide?
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide has a molecular weight of 277.34 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-4-fluoro-N-methylbenzamide is sourced from PubChem (CID 134702857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).