2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine

C22H31F3N4 — CID 70886626

IUPAC2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine
SMILESCN1CCCCC1Cn1cc(C2=CC(C(F)F)C(F)C=C2)nc1C1CCNCC1
InChIInChI=1S/C22H31F3N4/c1-28-11-3-2-4-17(28)13-29-14-20(27-22(29)15-7-9-26-10-8-15)16-5-6-19(23)18(12-16)21(24)25/h5-6,12,14-15,17-19,21,26H,2-4,7-11,13H2,1H3
InChIKeyCYCPVIVDPQBUNI-UHFFFAOYSA-N
MW408.51 g/mol
LogP4.01
Rot. Bonds5

About 2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine

2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine (PubChem CID 70886626) has the molecular formula C22H31F3N4 and a molecular weight of 408.51 g/mol. Its IUPAC name is 2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine.

Molecular Properties

Compound Name2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine
PubChem CID70886626
Molecular FormulaC22H31F3N4
Molecular Weight408.51 g/mol
Exact Mass408.25
IUPAC Name2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine
SMILESCN1CCCCC1Cn1cc(C2=CC(C(F)F)C(F)C=C2)nc1C1CCNCC1
InChIInChI=1S/C22H31F3N4/c1-28-11-3-2-4-17(28)13-29-14-20(27-22(29)15-7-9-26-10-8-15)16-5-6-19(23)18(12-16)21(24)25/h5-6,12,14-15,17-19,21,26H,2-4,7-11,13H2,1H3
InChIKeyCYCPVIVDPQBUNI-UHFFFAOYSA-N
XLogP4.01
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.51
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine?
The IUPAC name of 2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine (CID 70886626) is 2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine.
What is the SMILES notation for 2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine?
The canonical SMILES for 2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine is CN1CCCCC1Cn1cc(C2=CC(C(F)F)C(F)C=C2)nc1C1CCNCC1.
What is the InChIKey of 2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine?
The InChIKey is CYCPVIVDPQBUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N4/c1-28-11-3-2-4-17(28)13-29-14-20(27-22(29)15-7-9-26-10-8-15)16-5-6-19(23)18(12-16)21(24)25/h5-6,12,14-15,17-19,21,26H,2-4,7-11,13H2,1H3.
What are the key properties of 2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine?
2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine has a molecular weight of 408.51 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[3-(difluoromethyl)-4-fluorocyclohexa-1,5-dien-1-yl]-2-piperidin-4-ylimidazol-1-yl]methyl]-1-methylpiperidine is sourced from PubChem (CID 70886626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).