[3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride

C22H27ClF2N2O4 — CID 69142110

IUPAC[3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride
SMILESCOc1ccc(-c2ccc(F)c(COC(=O)N3[C@H](C)CNC[C@@H]3C)c2F)cc1OC.Cl
InChIInChI=1S/C22H26F2N2O4.ClH/c1-13-10-25-11-14(2)26(13)22(27)30-12-17-18(23)7-6-16(21(17)24)15-5-8-19(28-3)20(9-15)29-4;/h5-9,13-14,25H,10-12H2,1-4H3;1H/t13-,14+;
InChIKeyICOWLLFRWWTOGV-KAECKJJSSA-N
MW456.92 g/mol
LogP4.39
Rot. Bonds5

About [3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride

[3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride (PubChem CID 69142110) has the molecular formula C22H27ClF2N2O4 and a molecular weight of 456.92 g/mol. Its IUPAC name is [3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name[3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride
PubChem CID69142110
Molecular FormulaC22H27ClF2N2O4
Molecular Weight456.92 g/mol
Exact Mass456.16
IUPAC Name[3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride
SMILESCOc1ccc(-c2ccc(F)c(COC(=O)N3[C@H](C)CNC[C@@H]3C)c2F)cc1OC.Cl
InChIInChI=1S/C22H26F2N2O4.ClH/c1-13-10-25-11-14(2)26(13)22(27)30-12-17-18(23)7-6-16(21(17)24)15-5-8-19(28-3)20(9-15)29-4;/h5-9,13-14,25H,10-12H2,1-4H3;1H/t13-,14+;
InChIKeyICOWLLFRWWTOGV-KAECKJJSSA-N
XLogP4.39
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.92
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride with MolForge

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Related Compounds

(2-fluoro-5-methoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69141668
(2,5-difluorophenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69140938
(4-chlorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 69141542
(5-ethoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22219866
(5-butoxy-2-fluorophenyl)methyl 2,6-dimethylpiperazine-1-carboxylate
CID 22220005
(3,4-dimethoxyphenyl)-(2,6-dimethylpiperazin-1-yl)methanone
CID 63909017
[2,6-difluoro-4-[(5-methyl-1,2-oxazol-3-yl)methoxy]phenyl]methyl 2,6-dimethylpiperazine-1-carboxylate
CID 69141410
[2-fluoro-5-(3-phenylpropoxy)phenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate
CID 21021892
[2,6-difluoro-3-(2-methoxyethoxy)phenyl]methyl 2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69143959
(2,6-difluoro-3-propoxyphenyl)methyl (2R)-2-ethylpiperazine-1-carboxylate;hydrochloride
CID 69189225
(3-phenylmethoxyphenyl)methyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate
CID 69142437
3-fluoro-4-(4-fluoro-3-methoxyphenyl)phenol
CID 53219460

Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of [3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride (CID 69142110) is [3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for [3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for [3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride is COc1ccc(-c2ccc(F)c(COC(=O)N3[C@H](C)CNC[C@@H]3C)c2F)cc1OC.Cl.
What is the InChIKey of [3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is ICOWLLFRWWTOGV-KAECKJJSSA-N. The full InChI is InChI=1S/C22H26F2N2O4.ClH/c1-13-10-25-11-14(2)26(13)22(27)30-12-17-18(23)7-6-16(21(17)24)15-5-8-19(28-3)20(9-15)29-4;/h5-9,13-14,25H,10-12H2,1-4H3;1H/t13-,14+;.
What are the key properties of [3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride?
[3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 456.92 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dimethoxyphenyl)-2,6-difluorophenyl]methyl (2R,6S)-2,6-dimethylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 69142110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).