(2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile

C18H23FN4O — CID 32528221

IUPAC(2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile
SMILESCOc1ccc(CN2CCN(C[C@@H](C#N)CCC#N)CC2)cc1F
InChIInChI=1S/C18H23FN4O/c1-24-18-5-4-15(11-17(18)19)13-22-7-9-23(10-8-22)14-16(12-21)3-2-6-20/h4-5,11,16H,2-3,7-10,13-14H2,1H3/t16-/m1/s1
InChIKeyGUWPNLYTSVABPA-MRXNPFEDSA-N
MW330.41 g/mol
LogP2.40
Rot. Bonds7

About (2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile

(2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile (PubChem CID 32528221) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is (2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile.

Molecular Properties

Compound Name(2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile
PubChem CID32528221
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name(2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile
SMILESCOc1ccc(CN2CCN(C[C@@H](C#N)CCC#N)CC2)cc1F
InChIInChI=1S/C18H23FN4O/c1-24-18-5-4-15(11-17(18)19)13-22-7-9-23(10-8-22)14-16(12-21)3-2-6-20/h4-5,11,16H,2-3,7-10,13-14H2,1H3/t16-/m1/s1
InChIKeyGUWPNLYTSVABPA-MRXNPFEDSA-N
XLogP2.40
TPSA63.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile
CID 42923888
1-[(3-fluoro-4-methoxyphenyl)methyl]piperidine-4-carbonitrile
CID 48940722
3-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]propan-1-amine
CID 43251327
4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine-1-carbaldehyde
CID 91359286
5-chloro-2-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]benzonitrile
CID 133302007
1-[(3-fluoro-4-methoxyphenyl)methyl]-4-(3-piperidin-1-ylpropyl)piperazine
CID 71886708
1-[(3-fluoro-4-methoxyphenyl)methyl]pyrrolidine-3,4-diol
CID 106672792
3-[4-[(4-ethoxy-3-methoxyphenyl)methyl]piperazin-1-yl]propanenitrile
CID 54856379
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]acetonitrile
CID 60677001
(2,6-dimethoxyphenyl)-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399351
cyclopropyl-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110399346
1-(azetidin-3-yl)-4-[(3-fluoro-4-methoxyphenyl)methyl]piperazine
CID 66202694

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile?
The IUPAC name of (2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile (CID 32528221) is (2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile.
What is the SMILES notation for (2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile?
The canonical SMILES for (2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile is COc1ccc(CN2CCN(C[C@@H](C#N)CCC#N)CC2)cc1F.
What is the InChIKey of (2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile?
The InChIKey is GUWPNLYTSVABPA-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-24-18-5-4-15(11-17(18)19)13-22-7-9-23(10-8-22)14-16(12-21)3-2-6-20/h4-5,11,16H,2-3,7-10,13-14H2,1H3/t16-/m1/s1.
What are the key properties of (2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile?
(2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile has a molecular weight of 330.41 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]methyl]pentanedinitrile is sourced from PubChem (CID 32528221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).