(3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol

C20H18F3N3O — CID 155918716

IUPAC(3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CN(c2ccnc3c(C(F)(F)F)cccc23)C[C@H]1Cc1ccncc1
InChIInChI=1S/C20H18F3N3O/c21-20(22,23)16-3-1-2-15-17(6-9-25-19(15)16)26-11-14(18(27)12-26)10-13-4-7-24-8-5-13/h1-9,14,18,27H,10-12H2/t14-,18+/m1/s1
InChIKeyRRYGLZBTQCAYIG-KDOFPFPSSA-N
MW373.38 g/mol
LogP3.69
Rot. Bonds3

About (3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol

(3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol (PubChem CID 155918716) has the molecular formula C20H18F3N3O and a molecular weight of 373.38 g/mol. Its IUPAC name is (3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol
PubChem CID155918716
Molecular FormulaC20H18F3N3O
Molecular Weight373.38 g/mol
Exact Mass373.14
IUPAC Name(3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol
SMILESO[C@H]1CN(c2ccnc3c(C(F)(F)F)cccc23)C[C@H]1Cc1ccncc1
InChIInChI=1S/C20H18F3N3O/c21-20(22,23)16-3-1-2-15-17(6-9-25-19(15)16)26-11-14(18(27)12-26)10-13-4-7-24-8-5-13/h1-9,14,18,27H,10-12H2/t14-,18+/m1/s1
InChIKeyRRYGLZBTQCAYIG-KDOFPFPSSA-N
XLogP3.69
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol (CID 155918716) is (3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol is O[C@H]1CN(c2ccnc3c(C(F)(F)F)cccc23)C[C@H]1Cc1ccncc1.
What is the InChIKey of (3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol?
The InChIKey is RRYGLZBTQCAYIG-KDOFPFPSSA-N. The full InChI is InChI=1S/C20H18F3N3O/c21-20(22,23)16-3-1-2-15-17(6-9-25-19(15)16)26-11-14(18(27)12-26)10-13-4-7-24-8-5-13/h1-9,14,18,27H,10-12H2/t14-,18+/m1/s1.
What are the key properties of (3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol?
(3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol has a molecular weight of 373.38 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(pyridin-4-ylmethyl)-1-[8-(trifluoromethyl)quinolin-4-yl]pyrrolidin-3-ol is sourced from PubChem (CID 155918716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).