[1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate

C21H25F2N3O4 — CID 25344780

IUPAC[1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCc2nccn2C(F)F)cc1
InChIInChI=1S/C21H25F2N3O4/c1-14-4-3-5-15(2)26(14)19(27)13-29-17-8-6-16(7-9-17)20(28)30-12-18-24-10-11-25(18)21(22)23/h6-11,14-15,21H,3-5,12-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyVSBXAZKYIYMACT-HUUCEWRRSA-N
MW421.44 g/mol
LogP3.80
Rot. Bonds7

About [1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate

[1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate (PubChem CID 25344780) has the molecular formula C21H25F2N3O4 and a molecular weight of 421.44 g/mol. Its IUPAC name is [1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
PubChem CID25344780
Molecular FormulaC21H25F2N3O4
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name[1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate
SMILESC[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCc2nccn2C(F)F)cc1
InChIInChI=1S/C21H25F2N3O4/c1-14-4-3-5-15(2)26(14)19(27)13-29-17-8-6-16(7-9-17)20(28)30-12-18-24-10-11-25(18)21(22)23/h6-11,14-15,21H,3-5,12-13H2,1-2H3/t14-,15-/m1/s1
InChIKeyVSBXAZKYIYMACT-HUUCEWRRSA-N
XLogP3.80
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
The IUPAC name of [1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate (CID 25344780) is [1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate.
What is the SMILES notation for [1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
The canonical SMILES for [1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate is C[C@@H]1CCC[C@@H](C)N1C(=O)COc1ccc(C(=O)OCc2nccn2C(F)F)cc1.
What is the InChIKey of [1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
The InChIKey is VSBXAZKYIYMACT-HUUCEWRRSA-N. The full InChI is InChI=1S/C21H25F2N3O4/c1-14-4-3-5-15(2)26(14)19(27)13-29-17-8-6-16(7-9-17)20(28)30-12-18-24-10-11-25(18)21(22)23/h6-11,14-15,21H,3-5,12-13H2,1-2H3/t14-,15-/m1/s1.
What are the key properties of [1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate?
[1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate has a molecular weight of 421.44 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)imidazol-2-yl]methyl 4-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]benzoate is sourced from PubChem (CID 25344780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).