[3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride

C22H25ClF2N2O3 — CID 69140927

IUPAC[3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride
SMILESCC(=O)c1cccc(-c2ccc(F)c(COC(=O)N3[C@H](C)CNC[C@@H]3C)c2F)c1.Cl
InChIInChI=1S/C22H24F2N2O3.ClH/c1-13-10-25-11-14(2)26(13)22(28)29-12-19-20(23)8-7-18(21(19)24)17-6-4-5-16(9-17)15(3)27;/h4-9,13-14,25H,10-12H2,1-3H3;1H/t13-,14+;
InChIKeyOUCDIMVMSJNJBQ-KAECKJJSSA-N
MW438.90 g/mol
LogP4.57
Rot. Bonds4

About [3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride

[3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride (PubChem CID 69140927) has the molecular formula C22H25ClF2N2O3 and a molecular weight of 438.90 g/mol. Its IUPAC name is [3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride
PubChem CID69140927
Molecular FormulaC22H25ClF2N2O3
Molecular Weight438.90 g/mol
Exact Mass438.15
IUPAC Name[3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride
SMILESCC(=O)c1cccc(-c2ccc(F)c(COC(=O)N3[C@H](C)CNC[C@@H]3C)c2F)c1.Cl
InChIInChI=1S/C22H24F2N2O3.ClH/c1-13-10-25-11-14(2)26(13)22(28)29-12-19-20(23)8-7-18(21(19)24)17-6-4-5-16(9-17)15(3)27;/h4-9,13-14,25H,10-12H2,1-3H3;1H/t13-,14+;
InChIKeyOUCDIMVMSJNJBQ-KAECKJJSSA-N
XLogP4.57
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.90
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of [3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride (CID 69140927) is [3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for [3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for [3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride is CC(=O)c1cccc(-c2ccc(F)c(COC(=O)N3[C@H](C)CNC[C@@H]3C)c2F)c1.Cl.
What is the InChIKey of [3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is OUCDIMVMSJNJBQ-KAECKJJSSA-N. The full InChI is InChI=1S/C22H24F2N2O3.ClH/c1-13-10-25-11-14(2)26(13)22(28)29-12-19-20(23)8-7-18(21(19)24)17-6-4-5-16(9-17)15(3)27;/h4-9,13-14,25H,10-12H2,1-3H3;1H/t13-,14+;.
What are the key properties of [3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride?
[3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 438.90 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-acetylphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69140927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).