1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

C17H20F3NO3 — CID 72894172

IUPAC1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)12-4-2-1-3-11(12)9-15(24)21-7-5-16(6-8-21)13(22)10-14(16)23/h1-4,13-14,22-23H,5-10H2/t13-,14+
InChIKeyMZMXZFNFCUBUJT-OKILXGFUSA-N
MW343.34 g/mol
LogP1.98
Rot. Bonds2

About 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone

1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (PubChem CID 72894172) has the molecular formula C17H20F3NO3 and a molecular weight of 343.34 g/mol. Its IUPAC name is 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
PubChem CID72894172
Molecular FormulaC17H20F3NO3
Molecular Weight343.34 g/mol
Exact Mass343.14
IUPAC Name1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1ccccc1C(F)(F)F)N1CCC2(CC1)[C@H](O)C[C@@H]2O
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)12-4-2-1-3-11(12)9-15(24)21-7-5-16(6-8-21)13(22)10-14(16)23/h1-4,13-14,22-23H,5-10H2/t13-,14+
InChIKeyMZMXZFNFCUBUJT-OKILXGFUSA-N
XLogP1.98
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone (CID 72894172) is 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is O=C(Cc1ccccc1C(F)(F)F)N1CCC2(CC1)[C@H](O)C[C@@H]2O.
What is the InChIKey of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MZMXZFNFCUBUJT-OKILXGFUSA-N. The full InChI is InChI=1S/C17H20F3NO3/c18-17(19,20)12-4-2-1-3-11(12)9-15(24)21-7-5-16(6-8-21)13(22)10-14(16)23/h1-4,13-14,22-23H,5-10H2/t13-,14+.
What are the key properties of 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone?
1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 343.34 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R)-1,3-dihydroxy-7-azaspiro[3.5]nonan-7-yl]-2-[2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 72894172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).