[2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate

C22H26F2N2O3 — CID 69142808

IUPAC[2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CNCCN1C(=O)OCc1c(F)ccc(OCc2ccccc2C)c1F
InChIInChI=1S/C22H26F2N2O3/c1-3-17-12-25-10-11-26(17)22(27)29-14-18-19(23)8-9-20(21(18)24)28-13-16-7-5-4-6-15(16)2/h4-9,17,25H,3,10-14H2,1-2H3/t17-/m1/s1
InChIKeyHZOLHHVCWZTPNG-QGZVFWFLSA-N
MW404.46 g/mol
LogP4.17
Rot. Bonds6

About [2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate

[2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate (PubChem CID 69142808) has the molecular formula C22H26F2N2O3 and a molecular weight of 404.46 g/mol. Its IUPAC name is [2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
PubChem CID69142808
Molecular FormulaC22H26F2N2O3
Molecular Weight404.46 g/mol
Exact Mass404.19
IUPAC Name[2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CNCCN1C(=O)OCc1c(F)ccc(OCc2ccccc2C)c1F
InChIInChI=1S/C22H26F2N2O3/c1-3-17-12-25-10-11-26(17)22(27)29-14-18-19(23)8-9-20(21(18)24)28-13-16-7-5-4-6-15(16)2/h4-9,17,25H,3,10-14H2,1-2H3/t17-/m1/s1
InChIKeyHZOLHHVCWZTPNG-QGZVFWFLSA-N
XLogP4.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
The IUPAC name of [2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate (CID 69142808) is [2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for [2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for [2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate is CC[C@@H]1CNCCN1C(=O)OCc1c(F)ccc(OCc2ccccc2C)c1F.
What is the InChIKey of [2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
The InChIKey is HZOLHHVCWZTPNG-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H26F2N2O3/c1-3-17-12-25-10-11-26(17)22(27)29-14-18-19(23)8-9-20(21(18)24)28-13-16-7-5-4-6-15(16)2/h4-9,17,25H,3,10-14H2,1-2H3/t17-/m1/s1.
What are the key properties of [2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
[2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate has a molecular weight of 404.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-difluoro-3-[(2-methylphenyl)methoxy]phenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 69142808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).