4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile

C19H18F2N2O2 — CID 129350986

IUPAC4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN2C[C@@H](O)C[C@H]2c2ccc(F)c(F)c2)ccc1C#N
InChIInChI=1S/C19H18F2N2O2/c1-25-19-6-12(2-3-14(19)9-22)10-23-11-15(24)8-18(23)13-4-5-16(20)17(21)7-13/h2-7,15,18,24H,8,10-11H2,1H3/t15-,18-/m0/s1
InChIKeyQODBCKUEWGWCQC-YJBOKZPZSA-N
MW344.36 g/mol
LogP3.15
Rot. Bonds4

About 4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile

4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile (PubChem CID 129350986) has the molecular formula C19H18F2N2O2 and a molecular weight of 344.36 g/mol. Its IUPAC name is 4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile.

Molecular Properties

Compound Name4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
PubChem CID129350986
Molecular FormulaC19H18F2N2O2
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
SMILESCOc1cc(CN2C[C@@H](O)C[C@H]2c2ccc(F)c(F)c2)ccc1C#N
InChIInChI=1S/C19H18F2N2O2/c1-25-19-6-12(2-3-14(19)9-22)10-23-11-15(24)8-18(23)13-4-5-16(20)17(21)7-13/h2-7,15,18,24H,8,10-11H2,1H3/t15-,18-/m0/s1
InChIKeyQODBCKUEWGWCQC-YJBOKZPZSA-N
XLogP3.15
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-fluorobenzonitrile
CID 154751271
2-[[(2S,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129447203
(3R,5R)-5-(3,4-difluorophenyl)-1-[(6-methoxy-3-pyridinyl)methyl]pyrrolidin-3-ol
CID 129350534
(3S,5R)-1-[(3,4-dimethoxyphenyl)methyl]-5-(3-fluorophenyl)pyrrolidin-3-ol
CID 129480686
4-[[(2R,4R)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzamide
CID 129350585
(3S,5R)-1-[(3-fluoro-4-methoxyphenyl)methyl]-5-(3-methoxyphenyl)pyrrolidin-3-ol
CID 129481070
4-fluoro-2-[[4-hydroxy-2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 128965761
4-[(3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl)methyl]-2-methoxybenzonitrile
CID 106788235
(3R,5R)-5-(3,4-difluorophenyl)-1-[[1-(2-methylpropyl)pyrazol-4-yl]methyl]pyrrolidin-3-ol
CID 129350923
4-[[(2S,4S)-2-(3-fluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129480577
4-[[(2S,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]benzonitrile
CID 129471230
4-[(3,4-difluoroanilino)methyl]-2-methoxybenzonitrile
CID 106786892

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
The IUPAC name of 4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile (CID 129350986) is 4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile.
What is the SMILES notation for 4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
The canonical SMILES for 4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile is COc1cc(CN2C[C@@H](O)C[C@H]2c2ccc(F)c(F)c2)ccc1C#N.
What is the InChIKey of 4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
The InChIKey is QODBCKUEWGWCQC-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H18F2N2O2/c1-25-19-6-12(2-3-14(19)9-22)10-23-11-15(24)8-18(23)13-4-5-16(20)17(21)7-13/h2-7,15,18,24H,8,10-11H2,1H3/t15-,18-/m0/s1.
What are the key properties of 4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile?
4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile has a molecular weight of 344.36 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-2-(3,4-difluorophenyl)-4-hydroxypyrrolidin-1-yl]methyl]-2-methoxybenzonitrile is sourced from PubChem (CID 129350986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).