(3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol

C22H20F3N3O3 — CID 166004481

IUPAC(3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol
SMILESOCc1nc(-c2ccccc2)ccc1N1C[C@@H](O)[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)15-6-9-21(26-10-15)31-20-12-28(11-19(20)30)18-8-7-16(27-17(18)13-29)14-4-2-1-3-5-14/h1-10,19-20,29-30H,11-13H2/t19-,20-/m1/s1
InChIKeyXRROFHNIBNYMFM-WOJBJXKFSA-N
MW431.41 g/mol
LogP3.28
Rot. Bonds5

About (3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol

(3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol (PubChem CID 166004481) has the molecular formula C22H20F3N3O3 and a molecular weight of 431.41 g/mol. Its IUPAC name is (3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol
PubChem CID166004481
Molecular FormulaC22H20F3N3O3
Molecular Weight431.41 g/mol
Exact Mass431.15
IUPAC Name(3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol
SMILESOCc1nc(-c2ccccc2)ccc1N1C[C@@H](O)[C@H](Oc2ccc(C(F)(F)F)cn2)C1
InChIInChI=1S/C22H20F3N3O3/c23-22(24,25)15-6-9-21(26-10-15)31-20-12-28(11-19(20)30)18-8-7-16(27-17(18)13-29)14-4-2-1-3-5-14/h1-10,19-20,29-30H,11-13H2/t19-,20-/m1/s1
InChIKeyXRROFHNIBNYMFM-WOJBJXKFSA-N
XLogP3.28
TPSA78.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol (CID 166004481) is (3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol is OCc1nc(-c2ccccc2)ccc1N1C[C@@H](O)[C@H](Oc2ccc(C(F)(F)F)cn2)C1.
What is the InChIKey of (3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol?
The InChIKey is XRROFHNIBNYMFM-WOJBJXKFSA-N. The full InChI is InChI=1S/C22H20F3N3O3/c23-22(24,25)15-6-9-21(26-10-15)31-20-12-28(11-19(20)30)18-8-7-16(27-17(18)13-29)14-4-2-1-3-5-14/h1-10,19-20,29-30H,11-13H2/t19-,20-/m1/s1.
What are the key properties of (3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol?
(3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol has a molecular weight of 431.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[2-(hydroxymethyl)-6-phenyl-3-pyridinyl]-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]pyrrolidin-3-ol is sourced from PubChem (CID 166004481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).