2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile

C26H28FN5O2 — CID 18536054

IUPAC2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESCCCC(c1cccc(O)c1)N1CCN(C(Cc2ccc(C#N)c(F)c2)c2cnc[nH]2)CC1=O
InChIInChI=1S/C26H28FN5O2/c1-2-4-24(19-5-3-6-21(33)13-19)32-10-9-31(16-26(32)34)25(23-15-29-17-30-23)12-18-7-8-20(14-28)22(27)11-18/h3,5-8,11,13,15,17,24-25,33H,2,4,9-10,12,16H2,1H3,(H,29,30)
InChIKeyAGTDPFXRJHEEDM-UHFFFAOYSA-N
MW461.54 g/mol
LogP4.10
Rot. Bonds8

About 2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile

2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile (PubChem CID 18536054) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
PubChem CID18536054
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile
SMILESCCCC(c1cccc(O)c1)N1CCN(C(Cc2ccc(C#N)c(F)c2)c2cnc[nH]2)CC1=O
InChIInChI=1S/C26H28FN5O2/c1-2-4-24(19-5-3-6-21(33)13-19)32-10-9-31(16-26(32)34)25(23-15-29-17-30-23)12-18-7-8-20(14-28)22(27)11-18/h3,5-8,11,13,15,17,24-25,33H,2,4,9-10,12,16H2,1H3,(H,29,30)
InChIKeyAGTDPFXRJHEEDM-UHFFFAOYSA-N
XLogP4.10
TPSA96.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The IUPAC name of 2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile (CID 18536054) is 2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile.
What is the SMILES notation for 2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The canonical SMILES for 2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile is CCCC(c1cccc(O)c1)N1CCN(C(Cc2ccc(C#N)c(F)c2)c2cnc[nH]2)CC1=O.
What is the InChIKey of 2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
The InChIKey is AGTDPFXRJHEEDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-2-4-24(19-5-3-6-21(33)13-19)32-10-9-31(16-26(32)34)25(23-15-29-17-30-23)12-18-7-8-20(14-28)22(27)11-18/h3,5-8,11,13,15,17,24-25,33H,2,4,9-10,12,16H2,1H3,(H,29,30).
What are the key properties of 2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile?
2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile has a molecular weight of 461.54 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[2-[4-[1-(3-hydroxyphenyl)butyl]-3-oxopiperazin-1-yl]-2-(1H-imidazol-5-yl)ethyl]benzonitrile is sourced from PubChem (CID 18536054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).