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

C22H24FNO2 — CID 110133910

IUPACN-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2cccc(-c3cccc(F)c3)c2)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C22H24FNO2/c1-14(25)24-20-13-22(26-21-10-4-9-19(20)21)17-7-2-5-15(11-17)16-6-3-8-18(23)12-16/h2-3,5-8,11-12,19-22H,4,9-10,13H2,1H3,(H,24,25)/t19-,20+,21+,22+/m0/s1
InChIKeyDLQVPQKKFNYTET-DXBBTUNJSA-N
MW353.44 g/mol
LogP4.63
Rot. Bonds3

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

N-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (PubChem CID 110133910) has the molecular formula C22H24FNO2 and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
PubChem CID110133910
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC NameN-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2cccc(-c3cccc(F)c3)c2)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C22H24FNO2/c1-14(25)24-20-13-22(26-21-10-4-9-19(20)21)17-7-2-5-15(11-17)16-6-3-8-18(23)12-16/h2-3,5-8,11-12,19-22H,4,9-10,13H2,1H3,(H,24,25)/t19-,20+,21+,22+/m0/s1
InChIKeyDLQVPQKKFNYTET-DXBBTUNJSA-N
XLogP4.63
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The IUPAC name of 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) is N-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide.
What is the SMILES notation for N-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](c2cccc(-c3cccc(F)c3)c2)O[C@@H]2CCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The InChIKey is DLQVPQKKFNYTET-DXBBTUNJSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-14(25)24-20-13-22(26-21-10-4-9-19(20)21)17-7-2-5-15(11-17)16-6-3-8-18(23)12-16/h2-3,5-8,11-12,19-22H,4,9-10,13H2,1H3,(H,24,25)/t19-,20+,21+,22+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
N-[(2R,4R,4aS,7aR)-2-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide has a molecular weight of 353.44 g/mol, XLogP of 4.63, 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-[3-(3-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is sourced from PubChem (CID 110133910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).