2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide

C25H36F3NO4 — CID 118147615

IUPAC2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NCC(F)(F)F)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C25H36F3NO4/c1-2-3-4-7-18(30)9-10-19-20-11-16-6-5-8-23(21(16)12-17(20)13-22(19)31)33-14-24(32)29-15-25(26,27)28/h5-6,8,17-20,22,30-31H,2-4,7,9-15H2,1H3,(H,29,32)/t17-,18-,19+,20-,22+/m0/s1
InChIKeyHMYNZQJFZKGVHZ-SXFAUFNYSA-N
MW471.56 g/mol
LogP4.18
Rot. Bonds11

About 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide

2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 118147615) has the molecular formula C25H36F3NO4 and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID118147615
Molecular FormulaC25H36F3NO4
Molecular Weight471.56 g/mol
Exact Mass471.26
IUPAC Name2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NCC(F)(F)F)c3C[C@H]2C[C@H]1O
InChIInChI=1S/C25H36F3NO4/c1-2-3-4-7-18(30)9-10-19-20-11-16-6-5-8-23(21(16)12-17(20)13-22(19)31)33-14-24(32)29-15-25(26,27)28/h5-6,8,17-20,22,30-31H,2-4,7,9-15H2,1H3,(H,29,32)/t17-,18-,19+,20-,22+/m0/s1
InChIKeyHMYNZQJFZKGVHZ-SXFAUFNYSA-N
XLogP4.18
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide (CID 118147615) is 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide is CCCCC[C@H](O)CC[C@@H]1[C@H]2Cc3cccc(OCC(=O)NCC(F)(F)F)c3C[C@H]2C[C@H]1O.
What is the InChIKey of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is HMYNZQJFZKGVHZ-SXFAUFNYSA-N. The full InChI is InChI=1S/C25H36F3NO4/c1-2-3-4-7-18(30)9-10-19-20-11-16-6-5-8-23(21(16)12-17(20)13-22(19)31)33-14-24(32)29-15-25(26,27)28/h5-6,8,17-20,22,30-31H,2-4,7,9-15H2,1H3,(H,29,32)/t17-,18-,19+,20-,22+/m0/s1.
What are the key properties of 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide?
2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 471.56 g/mol, XLogP of 4.18, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R,3aS,9aS)-2-hydroxy-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalen-5-yl]oxy]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 118147615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).