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

C16H19F2NO2 — CID 110133864

IUPACN-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2cc(F)cc(F)c2)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C16H19F2NO2/c1-9(20)19-14-8-16(21-15-4-2-3-13(14)15)10-5-11(17)7-12(18)6-10/h5-7,13-16H,2-4,8H2,1H3,(H,19,20)/t13-,14+,15+,16+/m0/s1
InChIKeySRFDUAJEQOBTLT-ZJIFWQFVSA-N
MW295.33 g/mol
LogP3.10
Rot. Bonds2

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

N-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (PubChem CID 110133864) has the molecular formula C16H19F2NO2 and a molecular weight of 295.33 g/mol. Its IUPAC name is N-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
PubChem CID110133864
Molecular FormulaC16H19F2NO2
Molecular Weight295.33 g/mol
Exact Mass295.14
IUPAC NameN-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide
SMILESCC(=O)N[C@@H]1C[C@H](c2cc(F)cc(F)c2)O[C@@H]2CCC[C@@H]12
InChIInChI=1S/C16H19F2NO2/c1-9(20)19-14-8-16(21-15-4-2-3-13(14)15)10-5-11(17)7-12(18)6-10/h5-7,13-16H,2-4,8H2,1H3,(H,19,20)/t13-,14+,15+,16+/m0/s1
InChIKeySRFDUAJEQOBTLT-ZJIFWQFVSA-N
XLogP3.10
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoro-N-[(1R,2R)-1-[(2R)-pent-4-en-2-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 15737560
2,2,2-trifluoro-N-[(1R,2R)-1-[(3R)-hex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 15737561
2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1S)-1-phenylbut-3-enoxy]propan-2-yl]acetamide
CID 15737566
2,2,2-trifluoro-N-[(1R,2R)-1-[(4R)-non-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 101946841
2,2,2-trifluoro-N-[(1S,2S)-1-[(3R)-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 10712398
N-[(1S,2S)-1-[(3R,4S)-3,4-dimethylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 11417010
2,2,2-trifluoro-N-[(1R,2R)-1-phenyl-1-[(1E,3S)-1-phenylhexa-1,5-dien-3-yl]oxypropan-2-yl]acetamide
CID 15737565
2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 101089877
N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 101097923
N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 101097924
N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methylheptan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
CID 101097925
2,2,2-trifluoro-N-[(1S,2S)-1-[(3S)-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]acetamide
CID 154721150

Frequently Asked Questions

What is the IUPAC name of N-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The IUPAC name of N-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide (CID 110133864) is N-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-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-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The canonical SMILES for N-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is CC(=O)N[C@@H]1C[C@H](c2cc(F)cc(F)c2)O[C@@H]2CCC[C@@H]12.
What is the InChIKey of N-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
The InChIKey is SRFDUAJEQOBTLT-ZJIFWQFVSA-N. The full InChI is InChI=1S/C16H19F2NO2/c1-9(20)19-14-8-16(21-15-4-2-3-13(14)15)10-5-11(17)7-12(18)6-10/h5-7,13-16H,2-4,8H2,1H3,(H,19,20)/t13-,14+,15+,16+/m0/s1.
What are the key properties of N-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide?
N-[(2R,4R,4aS,7aR)-2-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide has a molecular weight of 295.33 g/mol, XLogP of 3.10, 2 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-(3,5-difluorophenyl)-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyran-4-yl]acetamide is sourced from PubChem (CID 110133864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).