1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine

C27H34FN5 — CID 123806186

IUPAC1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine
SMILESCC1CN(Cc2cncn2Cc2ccccc2-c2ccc(F)cc2)CCC1N1CCNCC1
InChIInChI=1S/C27H34FN5/c1-21-17-31(13-10-27(21)32-14-11-29-12-15-32)19-25-16-30-20-33(25)18-23-4-2-3-5-26(23)22-6-8-24(28)9-7-22/h2-9,16,20-21,27,29H,10-15,17-19H2,1H3
InChIKeyIKXOVJSHDMOOFL-UHFFFAOYSA-N
MW447.60 g/mol
LogP3.85
Rot. Bonds6

About 1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine

1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine (PubChem CID 123806186) has the molecular formula C27H34FN5 and a molecular weight of 447.60 g/mol. Its IUPAC name is 1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine.

Molecular Properties

Compound Name1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine
PubChem CID123806186
Molecular FormulaC27H34FN5
Molecular Weight447.60 g/mol
Exact Mass447.28
IUPAC Name1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine
SMILESCC1CN(Cc2cncn2Cc2ccccc2-c2ccc(F)cc2)CCC1N1CCNCC1
InChIInChI=1S/C27H34FN5/c1-21-17-31(13-10-27(21)32-14-11-29-12-15-32)19-25-16-30-20-33(25)18-23-4-2-3-5-26(23)22-6-8-24(28)9-7-22/h2-9,16,20-21,27,29H,10-15,17-19H2,1H3
InChIKeyIKXOVJSHDMOOFL-UHFFFAOYSA-N
XLogP3.85
TPSA36.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine?
The IUPAC name of 1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine (CID 123806186) is 1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine.
What is the SMILES notation for 1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine?
The canonical SMILES for 1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine is CC1CN(Cc2cncn2Cc2ccccc2-c2ccc(F)cc2)CCC1N1CCNCC1.
What is the InChIKey of 1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine?
The InChIKey is IKXOVJSHDMOOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN5/c1-21-17-31(13-10-27(21)32-14-11-29-12-15-32)19-25-16-30-20-33(25)18-23-4-2-3-5-26(23)22-6-8-24(28)9-7-22/h2-9,16,20-21,27,29H,10-15,17-19H2,1H3.
What are the key properties of 1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine?
1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine has a molecular weight of 447.60 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[[3-[[2-(4-fluorophenyl)phenyl]methyl]imidazol-4-yl]methyl]-3-methylpiperidin-4-yl]piperazine is sourced from PubChem (CID 123806186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).