7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid

C23H30F3NO4 — CID 163580027

IUPAC7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC12C[C@@H]2C[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H30F3NO4/c24-23(25,26)17-7-5-6-16(12-17)13-19(28)14-18-15-22(18)10-9-20(29)27(22)11-4-2-1-3-8-21(30)31/h5-7,12,18-19,28H,1-4,8-11,13-15H2,(H,30,31)/t18-,19-,22?/m0/s1
InChIKeyGGTDZIHTHVOHBA-NVPCEHRXSA-N
MW441.49 g/mol
LogP4.42
Rot. Bonds11

About 7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid

7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid (PubChem CID 163580027) has the molecular formula C23H30F3NO4 and a molecular weight of 441.49 g/mol. Its IUPAC name is 7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid
PubChem CID163580027
Molecular FormulaC23H30F3NO4
Molecular Weight441.49 g/mol
Exact Mass441.21
IUPAC Name7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid
SMILESO=C(O)CCCCCCN1C(=O)CCC12C[C@@H]2C[C@@H](O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C23H30F3NO4/c24-23(25,26)17-7-5-6-16(12-17)13-19(28)14-18-15-22(18)10-9-20(29)27(22)11-4-2-1-3-8-21(30)31/h5-7,12,18-19,28H,1-4,8-11,13-15H2,(H,30,31)/t18-,19-,22?/m0/s1
InChIKeyGGTDZIHTHVOHBA-NVPCEHRXSA-N
XLogP4.42
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid with MolForge

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Related Compounds

7-[(2S)-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 10113454
7-[(2R)-2-[(3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91560178
7-[2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 22394739
4-[2-[(2R)-2-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]ethylsulfanyl]butanoic acid
CID 69340802
4-[2-[(4S)-4-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-thiazolidin-3-yl]ethylsulfanyl]butanoic acid
CID 10004602
6-oxo-6-[[3-(trifluoromethyl)phenyl]methylamino]hexanoic acid
CID 43529482
N-ethyl-1-[3-(trifluoromethyl)phenyl]propan-2-amine;(Z)-octadec-9-enoic acid;hydrochloride
CID 68804365
5-[3-[(2S,3R)-3-hydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-5-oxopyrrolidin-1-yl]propyl]thiophene-2-carboxylic acid
CID 57344408
7-[2-[(3R)-3-hydroxy-3-[3-[3-(trifluoromethyl)phenoxy]phenyl]prop-1-enyl]-5-oxopyrrolidin-1-yl]heptanoic acid
CID 91209252
2-ethyl-1-[3-hydroxy-4-[3-(trifluoromethyl)phenyl]butyl]diazinan-3-one
CID 174535538
(2R)-1-chloro-3-[3-(trifluoromethyl)phenyl]propan-2-ol
CID 58689696
1-[3-(trifluoromethyl)phenyl]octan-2-ol
CID 65149077

Frequently Asked Questions

What is the IUPAC name of 7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid?
The IUPAC name of 7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid (CID 163580027) is 7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid.
What is the SMILES notation for 7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid?
The canonical SMILES for 7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid is O=C(O)CCCCCCN1C(=O)CCC12C[C@@H]2C[C@@H](O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid?
The InChIKey is GGTDZIHTHVOHBA-NVPCEHRXSA-N. The full InChI is InChI=1S/C23H30F3NO4/c24-23(25,26)17-7-5-6-16(12-17)13-19(28)14-18-15-22(18)10-9-20(29)27(22)11-4-2-1-3-8-21(30)31/h5-7,12,18-19,28H,1-4,8-11,13-15H2,(H,30,31)/t18-,19-,22?/m0/s1.
What are the key properties of 7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid?
7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid has a molecular weight of 441.49 g/mol, XLogP of 4.42, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2R)-2-[(2R)-2-hydroxy-3-[3-(trifluoromethyl)phenyl]propyl]-5-oxo-4-azaspiro[2.4]heptan-4-yl]heptanoic acid is sourced from PubChem (CID 163580027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).