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

C22H24FNO2 — CID 110152940

IUPACN-[(2R,4R,4aS,7aR)-2-[3-(4-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(-c3ccc(F)cc3)c2)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C22H24FNO2/c1-14(25)24-20-13-22(26-21-7-3-6-19(20)21)17-5-2-4-16(12-17)15-8-10-18(23)11-9-15/h2,4-5,8-12,19-22H,3,6-7,13H2,1H3,(H,24,25)/t19-,20+,21+,22+/m0/s1
InChIKeyPEHSJZZXSCTXLK-DXBBTUNJSA-N
MW353.44 g/mol
LogP4.63
Rot. Bonds3

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

N-[(2R,4R,4aS,7aR)-2-[3-(4-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (PubChem CID 110152940) 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-(4-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-(4-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
PubChem CID110152940
Molecular FormulaC22H24FNO2
Molecular Weight353.44 g/mol
Exact Mass353.18
IUPAC NameN-[(2R,4R,4aS,7aR)-2-[3-(4-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(-c3ccc(F)cc3)c2)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C22H24FNO2/c1-14(25)24-20-13-22(26-21-7-3-6-19(20)21)17-5-2-4-16(12-17)15-8-10-18(23)11-9-15/h2,4-5,8-12,19-22H,3,6-7,13H2,1H3,(H,24,25)/t19-,20+,21+,22+/m0/s1
InChIKeyPEHSJZZXSCTXLK-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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7aR)-2-[3-(4-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-(4-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (CID 110152940) is N-[(2R,4R,4aS,7aR)-2-[3-(4-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-(4-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-(4-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(-c3ccc(F)cc3)c2)O[C@@H]2CCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,7aR)-2-[3-(4-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The InChIKey is PEHSJZZXSCTXLK-DXBBTUNJSA-N. The full InChI is InChI=1S/C22H24FNO2/c1-14(25)24-20-13-22(26-21-7-3-6-19(20)21)17-5-2-4-16(12-17)15-8-10-18(23)11-9-15/h2,4-5,8-12,19-22H,3,6-7,13H2,1H3,(H,24,25)/t19-,20+,21+,22+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,7aR)-2-[3-(4-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
N-[(2R,4R,4aS,7aR)-2-[3-(4-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-(4-fluorophenyl)phenyl]-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is sourced from PubChem (CID 110152940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).