(3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone

C20H16F3N3O4 — CID 118273425

IUPAC(3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1CC(O)C(O)C1
InChIInChI=1S/C20H16F3N3O4/c21-20(22,23)18-6-3-13(8-24-18)30-12-2-5-14-11(7-12)1-4-15(25-14)19(29)26-9-16(27)17(28)10-26/h1-8,16-17,27-28H,9-10H2
InChIKeyVYYZMFZEQATNPL-UHFFFAOYSA-N
MW419.36 g/mol
LogP2.62
Rot. Bonds3

About (3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone

(3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone (PubChem CID 118273425) has the molecular formula C20H16F3N3O4 and a molecular weight of 419.36 g/mol. Its IUPAC name is (3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone.

Molecular Properties

Compound Name(3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone
PubChem CID118273425
Molecular FormulaC20H16F3N3O4
Molecular Weight419.36 g/mol
Exact Mass419.11
IUPAC Name(3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone
SMILESO=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1CC(O)C(O)C1
InChIInChI=1S/C20H16F3N3O4/c21-20(22,23)18-6-3-13(8-24-18)30-12-2-5-14-11(7-12)1-4-15(25-14)19(29)26-9-16(27)17(28)10-26/h1-8,16-17,27-28H,9-10H2
InChIKeyVYYZMFZEQATNPL-UHFFFAOYSA-N
XLogP2.62
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone?
The IUPAC name of (3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone (CID 118273425) is (3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone.
What is the SMILES notation for (3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone?
The canonical SMILES for (3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone is O=C(c1ccc2cc(Oc3ccc(C(F)(F)F)nc3)ccc2n1)N1CC(O)C(O)C1.
What is the InChIKey of (3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone?
The InChIKey is VYYZMFZEQATNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O4/c21-20(22,23)18-6-3-13(8-24-18)30-12-2-5-14-11(7-12)1-4-15(25-14)19(29)26-9-16(27)17(28)10-26/h1-8,16-17,27-28H,9-10H2.
What are the key properties of (3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone?
(3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone has a molecular weight of 419.36 g/mol, XLogP of 2.62, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dihydroxypyrrolidin-1-yl)-[6-[[6-(trifluoromethyl)-3-pyridinyl]oxy]quinolin-2-yl]methanone is sourced from PubChem (CID 118273425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).