3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile

C18H23FN4O2 — CID 32743343

IUPAC3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)CN3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C18H23FN4O2/c19-17-11-15(12-20)1-2-16(17)13-21-3-5-23(6-4-21)18(24)14-22-7-9-25-10-8-22/h1-2,11H,3-10,13-14H2
InChIKeyLJBMDGXVWHVUOD-UHFFFAOYSA-N
MW346.41 g/mol
LogP0.67
Rot. Bonds4

About 3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile

3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile (PubChem CID 32743343) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile
PubChem CID32743343
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCN(C(=O)CN3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C18H23FN4O2/c19-17-11-15(12-20)1-2-16(17)13-21-3-5-23(6-4-21)18(24)14-22-7-9-25-10-8-22/h1-2,11H,3-10,13-14H2
InChIKeyLJBMDGXVWHVUOD-UHFFFAOYSA-N
XLogP0.67
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile (CID 32743343) is 3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile is N#Cc1ccc(CN2CCN(C(=O)CN3CCOCC3)CC2)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile?
The InChIKey is LJBMDGXVWHVUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c19-17-11-15(12-20)1-2-16(17)13-21-3-5-23(6-4-21)18(24)14-22-7-9-25-10-8-22/h1-2,11H,3-10,13-14H2.
What are the key properties of 3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile?
3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile has a molecular weight of 346.41 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 32743343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).