4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile

C19H19FN2O2 — CID 128965761

IUPAC4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCOc1cccc(C2CC(O)CN2Cc2cc(F)ccc2C#N)c1
InChIInChI=1S/C19H19FN2O2/c1-24-18-4-2-3-13(8-18)19-9-17(23)12-22(19)11-15-7-16(20)6-5-14(15)10-21/h2-8,17,19,23H,9,11-12H2,1H3
InChIKeyZDKDEJWWPRWJTH-UHFFFAOYSA-N
MW326.37 g/mol
LogP3.01
Rot. Bonds4

About 4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile

4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile (PubChem CID 128965761) has the molecular formula C19H19FN2O2 and a molecular weight of 326.37 g/mol. Its IUPAC name is 4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
PubChem CID128965761
Molecular FormulaC19H19FN2O2
Molecular Weight326.37 g/mol
Exact Mass326.14
IUPAC Name4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
SMILESCOc1cccc(C2CC(O)CN2Cc2cc(F)ccc2C#N)c1
InChIInChI=1S/C19H19FN2O2/c1-24-18-4-2-3-13(8-18)19-9-17(23)12-22(19)11-15-7-16(20)6-5-14(15)10-21/h2-8,17,19,23H,9,11-12H2,1H3
InChIKeyZDKDEJWWPRWJTH-UHFFFAOYSA-N
XLogP3.01
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481070
2-(2,5-difluorophenyl)-1-[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 128965980
(3S,5R)-5-(3-methoxyphenyl)-1-[(5-methyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 129350021
(3R,5S)-1-[[4-(hydroxymethyl)phenyl]methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 100737617
(3S,5R)-1-[(4-methoxy-6-methyl-2-pyridinyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481177
4-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 122033957
1-(1H-indol-4-ylmethyl)-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 167953690
2-(2,4-difluorophenyl)-1-[(2S,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 100739983
2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129447203
4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 129350986
(3-fluorophenyl)-[(2R,4S)-4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 125141501
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480686

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile (CID 128965761) is 4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile is COc1cccc(C2CC(O)CN2Cc2cc(F)ccc2C#N)c1.
What is the InChIKey of 4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile?
The InChIKey is ZDKDEJWWPRWJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN2O2/c1-24-18-4-2-3-13(8-18)19-9-17(23)12-22(19)11-15-7-16(20)6-5-14(15)10-21/h2-8,17,19,23H,9,11-12H2,1H3.
What are the key properties of 4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile?
4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile has a molecular weight of 326.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 128965761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).