3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine

C22H26F6N4 — CID 89442603

IUPAC3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine
SMILESFc1ccc(-c2cn(CCN3CCCC(F)(F)C3)c(C3CCNCC3)n2)cc1C(F)(F)F
InChIInChI=1S/C22H26F6N4/c23-18-3-2-16(12-17(18)22(26,27)28)19-13-32(20(30-19)15-4-7-29-8-5-15)11-10-31-9-1-6-21(24,25)14-31/h2-3,12-13,15,29H,1,4-11,14H2
InChIKeyAJELAYPMHNUYKX-UHFFFAOYSA-N
MW460.47 g/mol
LogP4.91
Rot. Bonds5

About 3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine

3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine (PubChem CID 89442603) has the molecular formula C22H26F6N4 and a molecular weight of 460.47 g/mol. Its IUPAC name is 3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine.

Molecular Properties

Compound Name3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine
PubChem CID89442603
Molecular FormulaC22H26F6N4
Molecular Weight460.47 g/mol
Exact Mass460.21
IUPAC Name3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine
SMILESFc1ccc(-c2cn(CCN3CCCC(F)(F)C3)c(C3CCNCC3)n2)cc1C(F)(F)F
InChIInChI=1S/C22H26F6N4/c23-18-3-2-16(12-17(18)22(26,27)28)19-13-32(20(30-19)15-4-7-29-8-5-15)11-10-31-9-1-6-21(24,25)14-31/h2-3,12-13,15,29H,1,4-11,14H2
InChIKeyAJELAYPMHNUYKX-UHFFFAOYSA-N
XLogP4.91
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine?
The IUPAC name of 3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine (CID 89442603) is 3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine.
What is the SMILES notation for 3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine?
The canonical SMILES for 3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine is Fc1ccc(-c2cn(CCN3CCCC(F)(F)C3)c(C3CCNCC3)n2)cc1C(F)(F)F.
What is the InChIKey of 3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine?
The InChIKey is AJELAYPMHNUYKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F6N4/c23-18-3-2-16(12-17(18)22(26,27)28)19-13-32(20(30-19)15-4-7-29-8-5-15)11-10-31-9-1-6-21(24,25)14-31/h2-3,12-13,15,29H,1,4-11,14H2.
What are the key properties of 3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine?
3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine has a molecular weight of 460.47 g/mol, XLogP of 4.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[2-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine is sourced from PubChem (CID 89442603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).