(2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate

C22H22F2N4O2 — CID 58270804

IUPAC(2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCC(C3=NC(c4cc(F)cc(F)c4)=NC3)CC2)c(C)n1
InChIInChI=1S/C22H22F2N4O2/c1-13-3-4-20(14(2)26-13)30-22(29)28-7-5-15(6-8-28)19-12-25-21(27-19)16-9-17(23)11-18(24)10-16/h3-4,9-11,15H,5-8,12H2,1-2H3
InChIKeyWXBSJNCZLCGARD-UHFFFAOYSA-N
MW412.44 g/mol
LogP4.09
Rot. Bonds3

About (2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate

(2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate (PubChem CID 58270804) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is (2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
PubChem CID58270804
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC Name(2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate
SMILESCc1ccc(OC(=O)N2CCC(C3=NC(c4cc(F)cc(F)c4)=NC3)CC2)c(C)n1
InChIInChI=1S/C22H22F2N4O2/c1-13-3-4-20(14(2)26-13)30-22(29)28-7-5-15(6-8-28)19-12-25-21(27-19)16-9-17(23)11-18(24)10-16/h3-4,9-11,15H,5-8,12H2,1-2H3
InChIKeyWXBSJNCZLCGARD-UHFFFAOYSA-N
XLogP4.09
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of (2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate (CID 58270804) is (2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for (2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for (2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate is Cc1ccc(OC(=O)N2CCC(C3=NC(c4cc(F)cc(F)c4)=NC3)CC2)c(C)n1.
What is the InChIKey of (2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate?
The InChIKey is WXBSJNCZLCGARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c1-13-3-4-20(14(2)26-13)30-22(29)28-7-5-15(6-8-28)19-12-25-21(27-19)16-9-17(23)11-18(24)10-16/h3-4,9-11,15H,5-8,12H2,1-2H3.
What are the key properties of (2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate?
(2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate has a molecular weight of 412.44 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-3-pyridinyl) 4-[2-(3,5-difluorophenyl)-4H-imidazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58270804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).