N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide

C18H23ClFNO2 — CID 110133877

IUPACN-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1C[C@H](c2ccc(Cl)c(F)c2)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C18H23ClFNO2/c1-10(2)18(22)21-15-9-17(23-16-5-3-4-12(15)16)11-6-7-13(19)14(20)8-11/h6-8,10,12,15-17H,3-5,9H2,1-2H3,(H,21,22)/t12-,15+,16+,17+/m0/s1
InChIKeyZYSXLMXQWNHJGE-WBQNTZJQSA-N
MW339.84 g/mol
LogP4.25
Rot. Bonds3

About N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide

N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide (PubChem CID 110133877) has the molecular formula C18H23ClFNO2 and a molecular weight of 339.84 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide
PubChem CID110133877
Molecular FormulaC18H23ClFNO2
Molecular Weight339.84 g/mol
Exact Mass339.14
IUPAC NameN-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide
SMILESCC(C)C(=O)N[C@@H]1C[C@H](c2ccc(Cl)c(F)c2)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C18H23ClFNO2/c1-10(2)18(22)21-15-9-17(23-16-5-3-4-12(15)16)11-6-7-13(19)14(20)8-11/h6-8,10,12,15-17H,3-5,9H2,1-2H3,(H,21,22)/t12-,15+,16+,17+/m0/s1
InChIKeyZYSXLMXQWNHJGE-WBQNTZJQSA-N
XLogP4.25
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.84
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide 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

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride
CID 66975290
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride
CID 66976043
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-methoxypropanamide;hydrochloride
CID 66976631
N-[(2S*,4R*,6S*)-2-benzyl-6-(4-chlorophenyl)tetrahydro-2H-pyran-4-yl]acetamide
CID 50950810
N-[(2S,4R,6R)-2-(6-chloro-2-fluoro-3-methylphenyl)-6-propan-2-yloxan-4-yl]acetamide
CID 50953176
N-[1-(4-chlorophenyl)-1-methoxypropan-2-yl]-4-methyloxane-4-carboxamide
CID 72009281
N-[2-(4-chloro-3-fluorophenyl)oxolan-3-yl]-2-(dimethylamino)butanamide
CID 75441957
N-[(2R,4R,4aS,7aR)-2-(2-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
CID 110133847
N-[(2R,4R,4aS,7aR)-2-(4-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
CID 110133848
N-[(2R,4R,4aS,7aR)-2-(3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
CID 110133849
N-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
CID 110133864
N-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
CID 110133910

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide?
The IUPAC name of N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide (CID 110133877) is N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide?
The canonical SMILES for N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide is CC(C)C(=O)N[C@@H]1C[C@H](c2ccc(Cl)c(F)c2)O[C@@H]2CCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide?
The InChIKey is ZYSXLMXQWNHJGE-WBQNTZJQSA-N. The full InChI is InChI=1S/C18H23ClFNO2/c1-10(2)18(22)21-15-9-17(23-16-5-3-4-12(15)16)11-6-7-13(19)14(20)8-11/h6-8,10,12,15-17H,3-5,9H2,1-2H3,(H,21,22)/t12-,15+,16+,17+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide?
N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide has a molecular weight of 339.84 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,4R,4aS,7aR)-2-(4-chloro-3-fluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110133877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).