2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

C26H22FN5O2 — CID 18536047

IUPAC2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCN(c3cccc4ccc(O)cc34)C(=O)C2)cc1F
InChIInChI=1S/C26H22FN5O2/c27-24-10-18(4-5-20(24)12-28)14-31-17-29-13-21(31)15-30-8-9-32(26(34)16-30)25-3-1-2-19-6-7-22(33)11-23(19)25/h1-7,10-11,13,17,33H,8-9,14-16H2
InChIKeyKNDMHQPFFVKAFM-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.65
Rot. Bonds5

About 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile

2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 18536047) has the molecular formula C26H22FN5O2 and a molecular weight of 455.49 g/mol. Its IUPAC name is 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID18536047
Molecular FormulaC26H22FN5O2
Molecular Weight455.49 g/mol
Exact Mass455.18
IUPAC Name2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESN#Cc1ccc(Cn2cncc2CN2CCN(c3cccc4ccc(O)cc34)C(=O)C2)cc1F
InChIInChI=1S/C26H22FN5O2/c27-24-10-18(4-5-20(24)12-28)14-31-17-29-13-21(31)15-30-8-9-32(26(34)16-30)25-3-1-2-19-6-7-22(33)11-23(19)25/h1-7,10-11,13,17,33H,8-9,14-16H2
InChIKeyKNDMHQPFFVKAFM-UHFFFAOYSA-N
XLogP3.65
TPSA85.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile (CID 18536047) is 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cncc2CN2CCN(c3cccc4ccc(O)cc34)C(=O)C2)cc1F.
What is the InChIKey of 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is KNDMHQPFFVKAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O2/c27-24-10-18(4-5-20(24)12-28)14-31-17-29-13-21(31)15-30-8-9-32(26(34)16-30)25-3-1-2-19-6-7-22(33)11-23(19)25/h1-7,10-11,13,17,33H,8-9,14-16H2.
What are the key properties of 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile?
2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 455.49 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[5-[[4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazin-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 18536047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).