1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one

C35H65F2NO — CID 137409478

IUPAC1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one
SMILESCCCCCCCC(CCCCCC)C(=O)[C@@H]1[C@@H]2[C@H](CN1C(CCCCCCC)CCCCCCC)C2(F)F
InChIInChI=1S/C35H65F2NO/c1-5-9-13-17-21-25-29(24-20-16-12-8-4)34(39)33-32-31(35(32,36)37)28-38(33)30(26-22-18-14-10-6-2)27-23-19-15-11-7-3/h29-33H,5-28H2,1-4H3/t29?,31-,32-,33-/m0/s1
InChIKeyRSMVXBWBPSNKMI-DJJFYYMISA-N
MW553.91 g/mol
LogP11.16
Rot. Bonds26

About 1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one

1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one (PubChem CID 137409478) has the molecular formula C35H65F2NO and a molecular weight of 553.91 g/mol. Its IUPAC name is 1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one.

Molecular Properties

Compound Name1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one
PubChem CID137409478
Molecular FormulaC35H65F2NO
Molecular Weight553.91 g/mol
Exact Mass553.50
IUPAC Name1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one
SMILESCCCCCCCC(CCCCCC)C(=O)[C@@H]1[C@@H]2[C@H](CN1C(CCCCCCC)CCCCCCC)C2(F)F
InChIInChI=1S/C35H65F2NO/c1-5-9-13-17-21-25-29(24-20-16-12-8-4)34(39)33-32-31(35(32,36)37)28-38(33)30(26-22-18-14-10-6-2)27-23-19-15-11-7-3/h29-33H,5-28H2,1-4H3/t29?,31-,32-,33-/m0/s1
InChIKeyRSMVXBWBPSNKMI-DJJFYYMISA-N
XLogP11.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds26
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.91
LogP ≤ 511.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1S,2S,5R)-6,6-difluoro-3-propan-2-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-methylpropan-1-one
CID 122532932
1-(4-Fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-pentyloctan-1-one
CID 137409449
2-butyl-1-[(2S,5R)-1-pentadecan-8-yl-5-(trifluoromethyl)pyrrolidin-2-yl]nonan-1-one
CID 137409450
1-(4-Fluoro-1-pentadecan-8-ylpyrrolidin-2-yl)-2-methyloctan-1-one
CID 137409480
1-[(2S,4R)-4-fluoro-4-methyl-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexyloctan-1-one
CID 137409519
1-[(2S,4R)-4-fluoro-1-pentadecan-8-ylpyrrolidin-2-yl]-2-hexylnonan-1-one
CID 137409521
1-[(1S,5R)-6,6-difluoro-3-propanoyl-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
CID 142110144
1-[(1S,2S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
CID 142269059
1-[(1S,5R)-3-acetyl-6,6-difluoro-3-azabicyclo[3.1.0]hexan-2-yl]propan-1-one
CID 143105107
1-[(1S,2S,5R)-6,6-difluoro-3-methyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 169994296
1-[(1R,2S,5S)-3-methyl-6,6-bis(trifluoromethyl)-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 169994301
1-[(1S,2S,5R)-6-fluoro-3,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]ethanone
CID 169994303

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one?
The IUPAC name of 1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one (CID 137409478) is 1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one.
What is the SMILES notation for 1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one?
The canonical SMILES for 1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one is CCCCCCCC(CCCCCC)C(=O)[C@@H]1[C@@H]2[C@H](CN1C(CCCCCCC)CCCCCCC)C2(F)F.
What is the InChIKey of 1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one?
The InChIKey is RSMVXBWBPSNKMI-DJJFYYMISA-N. The full InChI is InChI=1S/C35H65F2NO/c1-5-9-13-17-21-25-29(24-20-16-12-8-4)34(39)33-32-31(35(32,36)37)28-38(33)30(26-22-18-14-10-6-2)27-23-19-15-11-7-3/h29-33H,5-28H2,1-4H3/t29?,31-,32-,33-/m0/s1.
What are the key properties of 1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one?
1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one has a molecular weight of 553.91 g/mol, XLogP of 11.16, 26 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,5R)-6,6-difluoro-3-pentadecan-8-yl-3-azabicyclo[3.1.0]hexan-2-yl]-2-hexylnonan-1-one is sourced from PubChem (CID 137409478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).