(2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine

C43H56ClFN4O6 — CID 158040810

IUPAC(2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine
SMILESCOc1cc(N2CCN([C@H](C)c3ccc(OC)c(OC)c3)CC2)ccc1F.COc1cc(N2CCN([C@H](C)c3ccc(OC)c(OC)c3)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C22H29ClN2O3.C21H27FN2O3/c1-15-14-24(18-7-8-19(23)21(13-18)27-4)10-11-25(15)16(2)17-6-9-20(26-3)22(12-17)28-5;1-15(16-5-8-19(25-2)21(13-16)27-4)23-9-11-24(12-10-23)17-6-7-18(22)20(14-17)26-3/h6-9,12-13,15-16H,10-11,14H2,1-5H3;5-8,13-15H,9-12H2,1-4H3/t15-,16+;15-/m01/s1
InChIKeyFIIGMZDZWQNHHA-KGWIGZBNSA-N
MW779.39 g/mol
LogP8.37
Rot. Bonds12

About (2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine

(2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine (PubChem CID 158040810) has the molecular formula C43H56ClFN4O6 and a molecular weight of 779.39 g/mol. Its IUPAC name is (2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine.

Molecular Properties

Compound Name(2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine
PubChem CID158040810
Molecular FormulaC43H56ClFN4O6
Molecular Weight779.39 g/mol
Exact Mass778.39
IUPAC Name(2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine
SMILESCOc1cc(N2CCN([C@H](C)c3ccc(OC)c(OC)c3)CC2)ccc1F.COc1cc(N2CCN([C@H](C)c3ccc(OC)c(OC)c3)[C@@H](C)C2)ccc1Cl
InChIInChI=1S/C22H29ClN2O3.C21H27FN2O3/c1-15-14-24(18-7-8-19(23)21(13-18)27-4)10-11-25(15)16(2)17-6-9-20(26-3)22(12-17)28-5;1-15(16-5-8-19(25-2)21(13-16)27-4)23-9-11-24(12-10-23)17-6-7-18(22)20(14-17)26-3/h6-9,12-13,15-16H,10-11,14H2,1-5H3;5-8,13-15H,9-12H2,1-4H3/t15-,16+;15-/m01/s1
InChIKeyFIIGMZDZWQNHHA-KGWIGZBNSA-N
XLogP8.37
TPSA68.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.39
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine with MolForge

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Related Compounds

[2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite
CID 142187551
1-[(1S)-1-(4-chloro-3-methoxyphenyl)ethyl]piperazine
CID 171281064
1-(4-chloro-3-methoxyphenyl)-4-[1-(2,3-dimethyl-4-propan-2-yloxyphenyl)ethyl]piperazine
CID 58588861
(2S)-1-(2-chloroethyl)-4-(4-chloro-3-methoxyphenyl)-2-methylpiperazine
CID 143061845
1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
CID 69155311
1-(4-chloro-3-methoxyphenyl)-4-[1-(4-cyclopentyloxy-2,3-dimethylphenyl)ethyl]piperazine
CID 58589211
1-(4-chloro-3-methoxyphenyl)-4-methylpiperazine
CID 143061679
1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride
CID 67103597
(2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
CID 23395638
1-[1-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpiperazine
CID 64979644
1-[1-(3,4-dimethoxyphenyl)ethyl]piperidin-4-one
CID 82024193
1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]piperazine
CID 28798624

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine?
The IUPAC name of (2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine (CID 158040810) is (2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine.
What is the SMILES notation for (2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine?
The canonical SMILES for (2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine is COc1cc(N2CCN([C@H](C)c3ccc(OC)c(OC)c3)CC2)ccc1F.COc1cc(N2CCN([C@H](C)c3ccc(OC)c(OC)c3)[C@@H](C)C2)ccc1Cl.
What is the InChIKey of (2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine?
The InChIKey is FIIGMZDZWQNHHA-KGWIGZBNSA-N. The full InChI is InChI=1S/C22H29ClN2O3.C21H27FN2O3/c1-15-14-24(18-7-8-19(23)21(13-18)27-4)10-11-25(15)16(2)17-6-9-20(26-3)22(12-17)28-5;1-15(16-5-8-19(25-2)21(13-16)27-4)23-9-11-24(12-10-23)17-6-7-18(22)20(14-17)26-3/h6-9,12-13,15-16H,10-11,14H2,1-5H3;5-8,13-15H,9-12H2,1-4H3/t15-,16+;15-/m01/s1.
What are the key properties of (2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine?
(2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine has a molecular weight of 779.39 g/mol, XLogP of 8.37, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine is sourced from PubChem (CID 158040810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).