1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine

C21H24ClF3N2O3 — CID 10160745

IUPAC1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
SMILESCOc1ccc(CN2CCN(c3ccc(Cl)c(OC(F)(F)F)c3)C(C)C2)cc1OC
InChIInChI=1S/C21H24ClF3N2O3/c1-14-12-26(13-15-4-7-18(28-2)20(10-15)29-3)8-9-27(14)16-5-6-17(22)19(11-16)30-21(23,24)25/h4-7,10-11,14H,8-9,12-13H2,1-3H3
InChIKeyLOBOSRRFIGXGDF-UHFFFAOYSA-N
MW444.88 g/mol
LogP4.97
Rot. Bonds6

About 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine

1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine (PubChem CID 10160745) has the molecular formula C21H24ClF3N2O3 and a molecular weight of 444.88 g/mol. Its IUPAC name is 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine.

Molecular Properties

Compound Name1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
PubChem CID10160745
Molecular FormulaC21H24ClF3N2O3
Molecular Weight444.88 g/mol
Exact Mass444.14
IUPAC Name1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
SMILESCOc1ccc(CN2CCN(c3ccc(Cl)c(OC(F)(F)F)c3)C(C)C2)cc1OC
InChIInChI=1S/C21H24ClF3N2O3/c1-14-12-26(13-15-4-7-18(28-2)20(10-15)29-3)8-9-27(14)16-5-6-17(22)19(11-16)30-21(23,24)25/h4-7,10-11,14H,8-9,12-13H2,1-3H3
InChIKeyLOBOSRRFIGXGDF-UHFFFAOYSA-N
XLogP4.97
TPSA34.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.88
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 10158744
4-[(3,4-dichlorophenyl)methyl]-2-methyl-1-(4-methylphenyl)piperazine
CID 22199604
(2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
CID 23395638
(3R)-1-[(4-chloro-3-methoxyphenyl)methyl]-3-methylpiperazine
CID 168510109
2-methyl-1-(4-methylphenyl)-4-[(4-methylphenyl)methyl]piperazine
CID 22199601
(2S)-1-(4-chlorophenyl)-2-methyl-4-[2-(3,4,5-trimethoxyphenyl)ethyl]piperazine
CID 40527419
1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]azetidine
CID 151114566
(3S,5S)-1-[(3,4-dimethoxyphenyl)methyl]-3,5-dimethylpiperidine
CID 784275
8-bromo-3-[(3,4-dimethoxyphenyl)methyl]-9-methoxy-6-oxido-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoxalin-6-ium
CID 87999032
1-[(3,4-dimethoxyphenyl)methyl]-4-[4-[4-(trifluoromethoxy)phenyl]sulfanyloxyphenyl]piperazine;propane
CID 145113172
(3R,4R)-1-[(3,4-dimethoxyphenyl)methyl]-4-(hydroxymethyl)piperidin-3-ol
CID 155492053
4-[(3S)-4-[4-chloro-3-(trifluoromethoxy)phenyl]-3-methyl-2-oxopiperazin-1-yl]butanoic acid
CID 67074693

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine?
The IUPAC name of 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine (CID 10160745) is 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine.
What is the SMILES notation for 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine?
The canonical SMILES for 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine is COc1ccc(CN2CCN(c3ccc(Cl)c(OC(F)(F)F)c3)C(C)C2)cc1OC.
What is the InChIKey of 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine?
The InChIKey is LOBOSRRFIGXGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N2O3/c1-14-12-26(13-15-4-7-18(28-2)20(10-15)29-3)8-9-27(14)16-5-6-17(22)19(11-16)30-21(23,24)25/h4-7,10-11,14H,8-9,12-13H2,1-3H3.
What are the key properties of 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine?
1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine has a molecular weight of 444.88 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(trifluoromethoxy)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine is sourced from PubChem (CID 10160745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).