1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine

C22H30F4N4 — CID 89442761

IUPAC1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine
SMILESFC(F)(F)C1(F)C=CC=C(c2cn(CCN3CCCCC3)c(C3CCNCC3)n2)C1
InChIInChI=1S/C22H30F4N4/c23-21(22(24,25)26)8-4-5-18(15-21)19-16-30(14-13-29-11-2-1-3-12-29)20(28-19)17-6-9-27-10-7-17/h4-5,8,16-17,27H,1-3,6-7,9-15H2
InChIKeyOHOLKTYGCMWHJY-UHFFFAOYSA-N
MW426.50 g/mol
LogP4.45
Rot. Bonds5

About 1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine

1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine (PubChem CID 89442761) has the molecular formula C22H30F4N4 and a molecular weight of 426.50 g/mol. Its IUPAC name is 1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine.

Molecular Properties

Compound Name1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine
PubChem CID89442761
Molecular FormulaC22H30F4N4
Molecular Weight426.50 g/mol
Exact Mass426.24
IUPAC Name1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine
SMILESFC(F)(F)C1(F)C=CC=C(c2cn(CCN3CCCCC3)c(C3CCNCC3)n2)C1
InChIInChI=1S/C22H30F4N4/c23-21(22(24,25)26)8-4-5-18(15-21)19-16-30(14-13-29-11-2-1-3-12-29)20(28-19)17-6-9-27-10-7-17/h4-5,8,16-17,27H,1-3,6-7,9-15H2
InChIKeyOHOLKTYGCMWHJY-UHFFFAOYSA-N
XLogP4.45
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine?
The IUPAC name of 1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine (CID 89442761) is 1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine.
What is the SMILES notation for 1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine?
The canonical SMILES for 1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine is FC(F)(F)C1(F)C=CC=C(c2cn(CCN3CCCCC3)c(C3CCNCC3)n2)C1.
What is the InChIKey of 1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine?
The InChIKey is OHOLKTYGCMWHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F4N4/c23-21(22(24,25)26)8-4-5-18(15-21)19-16-30(14-13-29-11-2-1-3-12-29)20(28-19)17-6-9-27-10-7-17/h4-5,8,16-17,27H,1-3,6-7,9-15H2.
What are the key properties of 1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine?
1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine has a molecular weight of 426.50 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine is sourced from PubChem (CID 89442761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).