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

C22H29F5N4 — CID 89442822

IUPAC3-fluoro-1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine
SMILESFC1CCCN(CCn2cc(C3=CC=CC(F)(C(F)(F)F)C3)nc2C2CCNCC2)C1
InChIInChI=1S/C22H29F5N4/c23-18-4-2-10-30(14-18)11-12-31-15-19(29-20(31)16-5-8-28-9-6-16)17-3-1-7-21(24,13-17)22(25,26)27/h1,3,7,15-16,18,28H,2,4-6,8-14H2
InChIKeyGISRMIVICUEKCF-UHFFFAOYSA-N
MW444.49 g/mol
LogP4.40
Rot. Bonds5

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

3-fluoro-1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine (PubChem CID 89442822) has the molecular formula C22H29F5N4 and a molecular weight of 444.49 g/mol. Its IUPAC name is 3-fluoro-1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine.

Molecular Properties

Compound Name3-fluoro-1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine
PubChem CID89442822
Molecular FormulaC22H29F5N4
Molecular Weight444.49 g/mol
Exact Mass444.23
IUPAC Name3-fluoro-1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine
SMILESFC1CCCN(CCn2cc(C3=CC=CC(F)(C(F)(F)F)C3)nc2C2CCNCC2)C1
InChIInChI=1S/C22H29F5N4/c23-18-4-2-10-30(14-18)11-12-31-15-19(29-20(31)16-5-8-28-9-6-16)17-3-1-7-21(24,13-17)22(25,26)27/h1,3,7,15-16,18,28H,2,4-6,8-14H2
InChIKeyGISRMIVICUEKCF-UHFFFAOYSA-N
XLogP4.40
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-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 3-fluoro-1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine (CID 89442822) is 3-fluoro-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 3-fluoro-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 3-fluoro-1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine is FC1CCCN(CCn2cc(C3=CC=CC(F)(C(F)(F)F)C3)nc2C2CCNCC2)C1.
What is the InChIKey of 3-fluoro-1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine?
The InChIKey is GISRMIVICUEKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F5N4/c23-18-4-2-10-30(14-18)11-12-31-15-19(29-20(31)16-5-8-28-9-6-16)17-3-1-7-21(24,13-17)22(25,26)27/h1,3,7,15-16,18,28H,2,4-6,8-14H2.
What are the key properties of 3-fluoro-1-[2-[4-[5-fluoro-5-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]ethyl]piperidine?
3-fluoro-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 444.49 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-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 89442822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).