2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile

C23H32FN3O2 — CID 33281652

IUPAC2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C23H32FN3O2/c1-16(2)18-8-7-17(3)13-22(18)29-15-23(28)27-11-9-26(10-12-27)21-6-4-5-20(24)19(21)14-25/h4-6,16-18,22H,7-13,15H2,1-3H3/t17-,18-,22+/m1/s1
InChIKeyJAGVSPIPDKYNJE-HMFYCAOWSA-N
MW401.53 g/mol
LogP3.82
Rot. Bonds5

About 2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile

2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile (PubChem CID 33281652) has the molecular formula C23H32FN3O2 and a molecular weight of 401.53 g/mol. Its IUPAC name is 2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
PubChem CID33281652
Molecular FormulaC23H32FN3O2
Molecular Weight401.53 g/mol
Exact Mass401.25
IUPAC Name2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N1CCN(c2cccc(F)c2C#N)CC1
InChIInChI=1S/C23H32FN3O2/c1-16(2)18-8-7-17(3)13-22(18)29-15-23(28)27-11-9-26(10-12-27)21-6-4-5-20(24)19(21)14-25/h4-6,16-18,22H,7-13,15H2,1-3H3/t17-,18-,22+/m1/s1
InChIKeyJAGVSPIPDKYNJE-HMFYCAOWSA-N
XLogP3.82
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile with MolForge

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Related Compounds

2-[4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-6-fluorobenzonitrile
CID 51245848
2-fluoro-6-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidin-1-yl]benzonitrile
CID 56815421
2-fluoro-6-[4-[3-(5-methyloxolan-2-yl)propanoyl]piperazin-1-yl]benzonitrile
CID 122150148
tert-butyl 4-(2-cyano-3-fluorophenyl)piperazine-1-carboxylate
CID 51111672
1-(2,3-dihydropyrrol-1-yl)-2-(5-methyl-2-propan-2-ylcyclohexyl)oxyethanone
CID 23050655
2-fluoro-6-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]benzonitrile
CID 56815301
2-[4-(2,6-dimethylmorpholine-4-carbonyl)piperidin-1-yl]-6-fluorobenzonitrile
CID 56812481
2-fluoro-6-[4-(6-oxo-1H-pyridazine-3-carbonyl)piperazin-1-yl]benzonitrile
CID 38620442
2-fluoro-6-[4-[2-(4-methylpyrazol-1-yl)acetyl]piperazin-1-yl]benzonitrile
CID 95233026
2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
CID 56778014
2-fluoro-6-[4-(5-hydroxypentyl)piperazin-1-yl]benzonitrile
CID 110923709
2-[4-(1-acetylpiperidin-4-yl)azepan-1-yl]-6-fluorobenzonitrile
CID 154786225

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile?
The IUPAC name of 2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile (CID 33281652) is 2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile?
The canonical SMILES for 2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile is CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OCC(=O)N1CCN(c2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile?
The InChIKey is JAGVSPIPDKYNJE-HMFYCAOWSA-N. The full InChI is InChI=1S/C23H32FN3O2/c1-16(2)18-8-7-17(3)13-22(18)29-15-23(28)27-11-9-26(10-12-27)21-6-4-5-20(24)19(21)14-25/h4-6,16-18,22H,7-13,15H2,1-3H3/t17-,18-,22+/m1/s1.
What are the key properties of 2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile?
2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile has a molecular weight of 401.53 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[4-[2-[(1S,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyacetyl]piperazin-1-yl]benzonitrile is sourced from PubChem (CID 33281652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).