2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile

C22H25FN4O — CID 97207144

IUPAC2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESCN(C)[C@H](C(=O)N1CCN(Cc2ccccc2C#N)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O/c1-25(2)21(17-7-9-20(23)10-8-17)22(28)27-13-11-26(12-14-27)16-19-6-4-3-5-18(19)15-24/h3-10,21H,11-14,16H2,1-2H3/t21-/m0/s1
InChIKeyZFPMTXMLHQBEES-NRFANRHFSA-N
MW380.47 g/mol
LogP2.64
Rot. Bonds5

About 2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile

2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile (PubChem CID 97207144) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
PubChem CID97207144
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile
SMILESCN(C)[C@H](C(=O)N1CCN(Cc2ccccc2C#N)CC1)c1ccc(F)cc1
InChIInChI=1S/C22H25FN4O/c1-25(2)21(17-7-9-20(23)10-8-17)22(28)27-13-11-26(12-14-27)16-19-6-4-3-5-18(19)15-24/h3-10,21H,11-14,16H2,1-2H3/t21-/m0/s1
InChIKeyZFPMTXMLHQBEES-NRFANRHFSA-N
XLogP2.64
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile with MolForge

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Related Compounds

2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(2-pyrrol-1-ylethyl)piperazin-1-yl]ethanone
CID 72839193
2-(aziridin-1-ylmethyl)benzonitrile
CID 102051024
tert-butyl 4-[(2-cyanophenyl)methyl]piperazine-1-carboxylate
CID 135121903
2-(dimethylamino)-1-[4-[2-(2-fluorophenyl)ethyl]piperazin-1-yl]-2-phenylethanone
CID 110608314
2-[[4-(piperidine-1-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 31033858
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 97207855
2-[[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]methyl]benzonitrile
CID 36922445
2-[(4-sulfanylpiperazin-1-yl)methyl]benzonitrile
CID 135177597
2-[[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]methyl]benzonitrile
CID 95344633
(2R)-2-(dimethylamino)-2-(4-fluorophenyl)-1-[4-(1H-1,2,4-triazole-5-carbonyl)piperazin-1-yl]ethanone
CID 97202446
4-[4-[(2-cyanophenyl)methyl]piperazin-1-yl]-2,2-dimethyl-4-oxobutanamide
CID 22594039
ethyl 4-[(2-cyano-5-fluorophenyl)methyl]piperazine-1-carboxylate
CID 103760545

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile (CID 97207144) is 2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile is CN(C)[C@H](C(=O)N1CCN(Cc2ccccc2C#N)CC1)c1ccc(F)cc1.
What is the InChIKey of 2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile?
The InChIKey is ZFPMTXMLHQBEES-NRFANRHFSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-25(2)21(17-7-9-20(23)10-8-17)22(28)27-13-11-26(12-14-27)16-19-6-4-3-5-18(19)15-24/h3-10,21H,11-14,16H2,1-2H3/t21-/m0/s1.
What are the key properties of 2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile?
2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile has a molecular weight of 380.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 97207144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).