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

C17H14F3N3O — CID 99621967

IUPAC6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)13-3-1-2-12(6-13)15-7-14(24)10-23(15)16-5-4-11(8-21)9-22-16/h1-6,9,14-15,24H,7,10H2/t14-,15+/m0/s1
InChIKeyQEKJRCFBJQVOPI-LSDHHAIUSA-N
MW333.31 g/mol
LogP3.28
Rot. Bonds2

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

6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 99621967) has the molecular formula C17H14F3N3O and a molecular weight of 333.31 g/mol. Its IUPAC name is 6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
PubChem CID99621967
Molecular FormulaC17H14F3N3O
Molecular Weight333.31 g/mol
Exact Mass333.11
IUPAC Name6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(N2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)nc1
InChIInChI=1S/C17H14F3N3O/c18-17(19,20)13-3-1-2-12(6-13)15-7-14(24)10-23(15)16-5-4-11(8-21)9-22-16/h1-6,9,14-15,24H,7,10H2/t14-,15+/m0/s1
InChIKeyQEKJRCFBJQVOPI-LSDHHAIUSA-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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Related Compounds

6-[(2R,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
CID 100664303
5-[(2R,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-2-carbonitrile
CID 129381162
4-[(2R,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]benzonitrile
CID 129349528
(3S,5R)-1-(5-chloro-2-pyridinyl)-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480765
(3S,5S)-1-(pyrimidin-5-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129398116
(3S,5R)-1-(7H-purin-6-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129381170
(3R,5R)-1-(pyridin-2-ylmethyl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 125135716
1-(6,8-difluoroquinolin-4-yl)-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 133495111
1-[(2S,4R)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyrimidin-5-ylethanone
CID 129486767
2-[(2R,4S)-4-hydroxy-2-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-4-carbonitrile
CID 129485184
(3R,5R)-1-[(2-methylpyrazol-3-yl)methyl]-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 129372706
1-methylsulfonyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-3-ol
CID 128963640

Frequently Asked Questions

What is the IUPAC name of 6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile (CID 99621967) is 6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile is N#Cc1ccc(N2C[C@@H](O)C[C@@H]2c2cccc(C(F)(F)F)c2)nc1.
What is the InChIKey of 6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile?
The InChIKey is QEKJRCFBJQVOPI-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H14F3N3O/c18-17(19,20)13-3-1-2-12(6-13)15-7-14(24)10-23(15)16-5-4-11(8-21)9-22-16/h1-6,9,14-15,24H,7,10H2/t14-,15+/m0/s1.
What are the key properties of 6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile?
6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-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 6-[(2R,4S)-4-hydroxy-2-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 99621967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).