3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile

C19H21FN4O2 — CID 167093673

IUPAC3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile
SMILESCOCc1cc(OCc2ccc(C#N)cc2F)nc(N2CCNCC2)c1
InChIInChI=1S/C19H21FN4O2/c1-25-12-15-9-18(24-6-4-22-5-7-24)23-19(10-15)26-13-16-3-2-14(11-21)8-17(16)20/h2-3,8-10,22H,4-7,12-13H2,1H3
InChIKeyIROMWOOOJVXEAB-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.23
Rot. Bonds6

About 3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile

3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile (PubChem CID 167093673) has the molecular formula C19H21FN4O2 and a molecular weight of 356.40 g/mol. Its IUPAC name is 3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile
PubChem CID167093673
Molecular FormulaC19H21FN4O2
Molecular Weight356.40 g/mol
Exact Mass356.16
IUPAC Name3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile
SMILESCOCc1cc(OCc2ccc(C#N)cc2F)nc(N2CCNCC2)c1
InChIInChI=1S/C19H21FN4O2/c1-25-12-15-9-18(24-6-4-22-5-7-24)23-19(10-15)26-13-16-3-2-14(11-21)8-17(16)20/h2-3,8-10,22H,4-7,12-13H2,1H3
InChIKeyIROMWOOOJVXEAB-UHFFFAOYSA-N
XLogP2.23
TPSA70.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile (CID 167093673) is 3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile is COCc1cc(OCc2ccc(C#N)cc2F)nc(N2CCNCC2)c1.
What is the InChIKey of 3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile?
The InChIKey is IROMWOOOJVXEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4O2/c1-25-12-15-9-18(24-6-4-22-5-7-24)23-19(10-15)26-13-16-3-2-14(11-21)8-17(16)20/h2-3,8-10,22H,4-7,12-13H2,1H3.
What are the key properties of 3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile?
3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile has a molecular weight of 356.40 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[4-(methoxymethyl)-6-piperazin-1-yl-2-pyridinyl]oxymethyl]benzonitrile is sourced from PubChem (CID 167093673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).