1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine

C23H29F3N2O3 — CID 171172753

IUPAC1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCOc1cc(OCc2ccccc2)c([C@@H](CCC(F)(F)F)N2CCNCC2)cc1OC
InChIInChI=1S/C23H29F3N2O3/c1-29-21-14-18(19(8-9-23(24,25)26)28-12-10-27-11-13-28)20(15-22(21)30-2)31-16-17-6-4-3-5-7-17/h3-7,14-15,19,27H,8-13,16H2,1-2H3/t19-/m1/s1
InChIKeyVMQDBOZETLVYBJ-LJQANCHMSA-N
MW438.49 g/mol
LogP4.57
Rot. Bonds9

About 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171172753) has the molecular formula C23H29F3N2O3 and a molecular weight of 438.49 g/mol. Its IUPAC name is 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171172753
Molecular FormulaC23H29F3N2O3
Molecular Weight438.49 g/mol
Exact Mass438.21
IUPAC Name1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
SMILESCOc1cc(OCc2ccccc2)c([C@@H](CCC(F)(F)F)N2CCNCC2)cc1OC
InChIInChI=1S/C23H29F3N2O3/c1-29-21-14-18(19(8-9-23(24,25)26)28-12-10-27-11-13-28)20(15-22(21)30-2)31-16-17-6-4-3-5-7-17/h3-7,14-15,19,27H,8-13,16H2,1-2H3/t19-/m1/s1
InChIKeyVMQDBOZETLVYBJ-LJQANCHMSA-N
XLogP4.57
TPSA42.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.49
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-3-fluoropropyl]piperazine
CID 171172771
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)butyl]piperazine;dihydrochloride
CID 171295603
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)pent-4-enyl]piperazine
CID 171295610
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171295579
1-[(1R)-4,4,4-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)butyl]piperazine;hydrochloride
CID 171172530
1-[(1S)-2-cyclopropyl-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)ethyl]piperazine;dihydrochloride
CID 171282985
(3R)-3-(4,5-dimethoxy-2-phenylmethoxyphenyl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol
CID 171181184
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172152
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
1-[(1R)-4,4,4-trifluoro-1-(2-fluoro-4,5-dimethoxyphenyl)butyl]piperazine
CID 171172693

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine (CID 171172753) is 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine is COc1cc(OCc2ccccc2)c([C@@H](CCC(F)(F)F)N2CCNCC2)cc1OC.
What is the InChIKey of 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is VMQDBOZETLVYBJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H29F3N2O3/c1-29-21-14-18(19(8-9-23(24,25)26)28-12-10-27-11-13-28)20(15-22(21)30-2)31-16-17-6-4-3-5-7-17/h3-7,14-15,19,27H,8-13,16H2,1-2H3/t19-/m1/s1.
What are the key properties of 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 438.49 g/mol, XLogP of 4.57, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4,5-dimethoxy-2-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171172753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).