2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile

C16H18F3N3O2 — CID 129447224

IUPAC2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1N1CCC[C@@H]1[C@H]1COCC[C@H]1O
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)14-4-3-10(8-20)15(21-14)22-6-1-2-12(22)11-9-24-7-5-13(11)23/h3-4,11-13,23H,1-2,5-7,9H2/t11-,12-,13-/m1/s1
InChIKeyDOLJQMUTIKXPPW-JHJVBQTASA-N
MW341.33 g/mol
LogP2.34
Rot. Bonds2

About 2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 129447224) has the molecular formula C16H18F3N3O2 and a molecular weight of 341.33 g/mol. Its IUPAC name is 2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID129447224
Molecular FormulaC16H18F3N3O2
Molecular Weight341.33 g/mol
Exact Mass341.14
IUPAC Name2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1ccc(C(F)(F)F)nc1N1CCC[C@@H]1[C@H]1COCC[C@H]1O
InChIInChI=1S/C16H18F3N3O2/c17-16(18,19)14-4-3-10(8-20)15(21-14)22-6-1-2-12(22)11-9-24-7-5-13(11)23/h3-4,11-13,23H,1-2,5-7,9H2/t11-,12-,13-/m1/s1
InChIKeyDOLJQMUTIKXPPW-JHJVBQTASA-N
XLogP2.34
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 129447224) is 2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1ccc(C(F)(F)F)nc1N1CCC[C@@H]1[C@H]1COCC[C@H]1O.
What is the InChIKey of 2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is DOLJQMUTIKXPPW-JHJVBQTASA-N. The full InChI is InChI=1S/C16H18F3N3O2/c17-16(18,19)14-4-3-10(8-20)15(21-14)22-6-1-2-12(22)11-9-24-7-5-13(11)23/h3-4,11-13,23H,1-2,5-7,9H2/t11-,12-,13-/m1/s1.
What are the key properties of 2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 341.33 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 129447224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).