4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine

C21H31FN4 — CID 89442663

IUPAC4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine
SMILESCC1(F)C=CC(c2cn(CCN3CCCC3)c(C3CCNCC3)n2)=CC1
InChIInChI=1S/C21H31FN4/c1-21(22)8-4-17(5-9-21)19-16-26(15-14-25-12-2-3-13-25)20(24-19)18-6-10-23-11-7-18/h4-5,8,16,18,23H,2-3,6-7,9-15H2,1H3
InChIKeyOWEDMVWUKYLMCB-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.52
Rot. Bonds5

About 4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine

4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine (PubChem CID 89442663) has the molecular formula C21H31FN4 and a molecular weight of 358.51 g/mol. Its IUPAC name is 4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine.

Molecular Properties

Compound Name4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine
PubChem CID89442663
Molecular FormulaC21H31FN4
Molecular Weight358.51 g/mol
Exact Mass358.25
IUPAC Name4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine
SMILESCC1(F)C=CC(c2cn(CCN3CCCC3)c(C3CCNCC3)n2)=CC1
InChIInChI=1S/C21H31FN4/c1-21(22)8-4-17(5-9-21)19-16-26(15-14-25-12-2-3-13-25)20(24-19)18-6-10-23-11-7-18/h4-5,8,16,18,23H,2-3,6-7,9-15H2,1H3
InChIKeyOWEDMVWUKYLMCB-UHFFFAOYSA-N
XLogP3.52
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine?
The IUPAC name of 4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine (CID 89442663) is 4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine.
What is the SMILES notation for 4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine?
The canonical SMILES for 4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine is CC1(F)C=CC(c2cn(CCN3CCCC3)c(C3CCNCC3)n2)=CC1.
What is the InChIKey of 4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine?
The InChIKey is OWEDMVWUKYLMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN4/c1-21(22)8-4-17(5-9-21)19-16-26(15-14-25-12-2-3-13-25)20(24-19)18-6-10-23-11-7-18/h4-5,8,16,18,23H,2-3,6-7,9-15H2,1H3.
What are the key properties of 4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine?
4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine has a molecular weight of 358.51 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-fluoro-4-methylcyclohexa-1,5-dien-1-yl)-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidine is sourced from PubChem (CID 89442663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).