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

C18H23F2NO2 — CID 110133868

IUPACN-[(2R,4R,4aS,7aR)-2-(2,5-difluorophenyl)-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](c2cc(F)ccc2F)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C18H23F2NO2/c1-10(2)18(22)21-15-9-17(23-16-5-3-4-12(15)16)13-8-11(19)6-7-14(13)20/h6-8,10,12,15-17H,3-5,9H2,1-2H3,(H,21,22)/t12-,15+,16+,17+/m0/s1
InChIKeyLLWAXQWYDVBJHF-WBQNTZJQSA-N
MW323.38 g/mol
LogP3.74
Rot. Bonds3

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

N-[(2R,4R,4aS,7aR)-2-(2,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide (PubChem CID 110133868) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7aR)-2-(2,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7aR)-2-(2,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide
PubChem CID110133868
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC NameN-[(2R,4R,4aS,7aR)-2-(2,5-difluorophenyl)-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](c2cc(F)ccc2F)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C18H23F2NO2/c1-10(2)18(22)21-15-9-17(23-16-5-3-4-12(15)16)13-8-11(19)6-7-14(13)20/h6-8,10,12,15-17H,3-5,9H2,1-2H3,(H,21,22)/t12-,15+,16+,17+/m0/s1
InChIKeyLLWAXQWYDVBJHF-WBQNTZJQSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7aR)-2-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide (CID 110133868) is N-[(2R,4R,4aS,7aR)-2-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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-(2,5-difluorophenyl)-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](c2cc(F)ccc2F)O[C@@H]2CCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,7aR)-2-(2,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide?
The InChIKey is LLWAXQWYDVBJHF-WBQNTZJQSA-N. The full InChI is InChI=1S/C18H23F2NO2/c1-10(2)18(22)21-15-9-17(23-16-5-3-4-12(15)16)13-8-11(19)6-7-14(13)20/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-(2,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide?
N-[(2R,4R,4aS,7aR)-2-(2,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide has a molecular weight of 323.38 g/mol, XLogP of 3.74, 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-(2,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]-2-methylpropanamide is sourced from PubChem (CID 110133868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).