methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate

C19H22F2N2O3S — CID 121397483

IUPACmethyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate
SMILESCOC(=O)c1cc(OC2CCN(CC(F)F)CC2)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C19H22F2N2O3S/c1-12-10-22-18(27-12)13-7-14(19(24)25-2)9-16(8-13)26-15-3-5-23(6-4-15)11-17(20)21/h7-10,15,17H,3-6,11H2,1-2H3
InChIKeyCAEKKNIPJMGAOI-UHFFFAOYSA-N
MW396.46 g/mol
LogP4.01
Rot. Bonds6

About methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate

methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate (PubChem CID 121397483) has the molecular formula C19H22F2N2O3S and a molecular weight of 396.46 g/mol. Its IUPAC name is methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate
PubChem CID121397483
Molecular FormulaC19H22F2N2O3S
Molecular Weight396.46 g/mol
Exact Mass396.13
IUPAC Namemethyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate
SMILESCOC(=O)c1cc(OC2CCN(CC(F)F)CC2)cc(-c2ncc(C)s2)c1
InChIInChI=1S/C19H22F2N2O3S/c1-12-10-22-18(27-12)13-7-14(19(24)25-2)9-16(8-13)26-15-3-5-23(6-4-15)11-17(20)21/h7-10,15,17H,3-6,11H2,1-2H3
InChIKeyCAEKKNIPJMGAOI-UHFFFAOYSA-N
XLogP4.01
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate?
The IUPAC name of methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate (CID 121397483) is methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate?
The canonical SMILES for methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate is COC(=O)c1cc(OC2CCN(CC(F)F)CC2)cc(-c2ncc(C)s2)c1.
What is the InChIKey of methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate?
The InChIKey is CAEKKNIPJMGAOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O3S/c1-12-10-22-18(27-12)13-7-14(19(24)25-2)9-16(8-13)26-15-3-5-23(6-4-15)11-17(20)21/h7-10,15,17H,3-6,11H2,1-2H3.
What are the key properties of methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate?
methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate has a molecular weight of 396.46 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(2,2-difluoroethyl)piperidin-4-yl]oxy-5-(5-methyl-1,3-thiazol-2-yl)benzoate is sourced from PubChem (CID 121397483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).