2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile

C17H14F3N3O — CID 129485184

IUPAC2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)14-4-2-1-3-13(14)15-8-12(24)10-23(15)16-7-11(9-21)5-6-22-16/h1-7,12,15,24H,8,10H2/t12-,15+/m0/s1
InChIKeySJQSPEHOMFCHSK-SWLSCSKDSA-N
MW333.31 g/mol
LogP3.28
Rot. Bonds2

About 2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile

2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile (PubChem CID 129485184) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
PubChem CID129485184
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
SMILESN#Cc1ccnc(N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)14-4-2-1-3-13(14)15-8-12(24)10-23(15)16-7-11(9-21)5-6-22-16/h1-7,12,15,24H,8,10H2/t12-,15+/m0/s1
InChIKeySJQSPEHOMFCHSK-SWLSCSKDSA-N
XLogP3.28
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile (CID 129485184) is 2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile is N#Cc1ccnc(N2C[C@@H](O)C[C@@H]2c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile?
The InChIKey is SJQSPEHOMFCHSK-SWLSCSKDSA-N. The full InChI is InChI=1S/C17H14F3N3O/c18-17(19,20)14-4-2-1-3-13(14)15-8-12(24)10-23(15)16-7-11(9-21)5-6-22-16/h1-7,12,15,24H,8,10H2/t12-,15+/m0/s1.
What are the key properties of 2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile?
2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 333.31 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 129485184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).