(3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

C22H28F2N2O4 — CID 171181184

IUPAC(3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESCOc1cc(OCc2ccccc2)c([C@@H](N2CCNCC2)C(F)(F)CO)cc1OC
InChIInChI=1S/C22H28F2N2O4/c1-28-19-12-17(21(22(23,24)15-27)26-10-8-25-9-11-26)18(13-20(19)29-2)30-14-16-6-4-3-5-7-16/h3-7,12-13,21,25,27H,8-11,14-15H2,1-2H3/t21-/m1/s1
InChIKeyVRCUVCFIANZMCA-OAQYLSRUSA-N
MW422.47 g/mol
LogP2.86
Rot. Bonds9

About (3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol

(3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (PubChem CID 171181184) has the molecular formula C22H28F2N2O4 and a molecular weight of 422.47 g/mol. Its IUPAC name is (3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.

Molecular Properties

Compound Name(3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
PubChem CID171181184
Molecular FormulaC22H28F2N2O4
Molecular Weight422.47 g/mol
Exact Mass422.20
IUPAC Name(3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
SMILESCOc1cc(OCc2ccccc2)c([C@@H](N2CCNCC2)C(F)(F)CO)cc1OC
InChIInChI=1S/C22H28F2N2O4/c1-28-19-12-17(21(22(23,24)15-27)26-10-8-25-9-11-26)18(13-20(19)29-2)30-14-16-6-4-3-5-7-16/h3-7,12-13,21,25,27H,8-11,14-15H2,1-2H3/t21-/m1/s1
InChIKeyVRCUVCFIANZMCA-OAQYLSRUSA-N
XLogP2.86
TPSA63.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172753
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-3-fluoropropyl]piperazine
CID 171172771
1-[(1R)-2,2,2-trifluoro-1-(3-methoxy-4-phenylmethoxyphenyl)ethyl]piperazine
CID 171181228
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171295579
1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)prop-2-enyl]piperazine
CID 171282960
1-[(1S)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine
CID 171305634
(3R)-2,2-difluoro-3-(5-fluoro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171179616
(3S)-2,2-difluoro-3-(4-phenylmethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171177481
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171295603
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304869
(3R)-3-(5-chloro-2-methoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171181830
1-[(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282985

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The IUPAC name of (3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol (CID 171181184) is (3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol.
What is the SMILES notation for (3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The canonical SMILES for (3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is COc1cc(OCc2ccccc2)c([C@@H](N2CCNCC2)C(F)(F)CO)cc1OC.
What is the InChIKey of (3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
The InChIKey is VRCUVCFIANZMCA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28F2N2O4/c1-28-19-12-17(21(22(23,24)15-27)26-10-8-25-9-11-26)18(13-20(19)29-2)30-14-16-6-4-3-5-7-16/h3-7,12-13,21,25,27H,8-11,14-15H2,1-2H3/t21-/m1/s1.
What are the key properties of (3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol?
(3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol has a molecular weight of 422.47 g/mol, XLogP of 2.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol is sourced from PubChem (CID 171181184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).