(2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid

C24H19F3N2O4 — CID 25138240

IUPAC(2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc1)NC2=O
InChIInChI=1S/C24H19F3N2O4/c25-24(26,27)20-9-14(16-3-1-2-4-18(16)28-20)12-33-15-7-5-13(6-8-15)19-11-23(22(32)29-19)10-17(23)21(30)31/h1-9,17,19H,10-12H2,(H,29,32)(H,30,31)/t17-,19?,23-/m1/s1
InChIKeyHZAHYVUKQWSJHG-QKLBRSPYSA-N
MW456.42 g/mol
LogP4.48
Rot. Bonds5

About (2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid

(2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid (PubChem CID 25138240) has the molecular formula C24H19F3N2O4 and a molecular weight of 456.42 g/mol. Its IUPAC name is (2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid
PubChem CID25138240
Molecular FormulaC24H19F3N2O4
Molecular Weight456.42 g/mol
Exact Mass456.13
IUPAC Name(2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid
SMILESO=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc1)NC2=O
InChIInChI=1S/C24H19F3N2O4/c25-24(26,27)20-9-14(16-3-1-2-4-18(16)28-20)12-33-15-7-5-13(6-8-15)19-11-23(22(32)29-19)10-17(23)21(30)31/h1-9,17,19H,10-12H2,(H,29,32)(H,30,31)/t17-,19?,23-/m1/s1
InChIKeyHZAHYVUKQWSJHG-QKLBRSPYSA-N
XLogP4.48
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid?
The IUPAC name of (2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid (CID 25138240) is (2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid?
The canonical SMILES for (2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid is O=C(O)[C@H]1C[C@@]12CC(c1ccc(OCc3cc(C(F)(F)F)nc4ccccc34)cc1)NC2=O.
What is the InChIKey of (2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid?
The InChIKey is HZAHYVUKQWSJHG-QKLBRSPYSA-N. The full InChI is InChI=1S/C24H19F3N2O4/c25-24(26,27)20-9-14(16-3-1-2-4-18(16)28-20)12-33-15-7-5-13(6-8-15)19-11-23(22(32)29-19)10-17(23)21(30)31/h1-9,17,19H,10-12H2,(H,29,32)(H,30,31)/t17-,19?,23-/m1/s1.
What are the key properties of (2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid?
(2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid has a molecular weight of 456.42 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-4-oxo-6-[4-[[2-(trifluoromethyl)quinolin-4-yl]methoxy]phenyl]-5-azaspiro[2.4]heptane-2-carboxylic acid is sourced from PubChem (CID 25138240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).