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

C21H24ClF3N2O2 — CID 23395638

IUPAC(2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
SMILESCOc1ccc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)C[C@@H]2C)cc1OC
InChIInChI=1S/C21H24ClF3N2O2/c1-14-12-27(16-5-6-18(22)17(11-16)21(23,24)25)9-8-26(14)13-15-4-7-19(28-2)20(10-15)29-3/h4-7,10-11,14H,8-9,12-13H2,1-3H3/t14-/m0/s1
InChIKeyWDRZEQSWSWCHSL-AWEZNQCLSA-N
MW428.88 g/mol
LogP5.09
Rot. Bonds5

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

(2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine (PubChem CID 23395638) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is (2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine.

Molecular Properties

Compound Name(2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
PubChem CID23395638
Molecular FormulaC21H24ClF3N2O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name(2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
SMILESCOc1ccc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)C[C@@H]2C)cc1OC
InChIInChI=1S/C21H24ClF3N2O2/c1-14-12-27(16-5-6-18(22)17(11-16)21(23,24)25)9-8-26(14)13-15-4-7-19(28-2)20(10-15)29-3/h4-7,10-11,14H,8-9,12-13H2,1-3H3/t14-/m0/s1
InChIKeyWDRZEQSWSWCHSL-AWEZNQCLSA-N
XLogP5.09
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.88
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine?
The IUPAC name of (2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine (CID 23395638) is (2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine.
What is the SMILES notation for (2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine?
The canonical SMILES for (2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine is COc1ccc(CN2CCN(c3ccc(Cl)c(C(F)(F)F)c3)C[C@@H]2C)cc1OC.
What is the InChIKey of (2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine?
The InChIKey is WDRZEQSWSWCHSL-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24ClF3N2O2/c1-14-12-27(16-5-6-18(22)17(11-16)21(23,24)25)9-8-26(14)13-15-4-7-19(28-2)20(10-15)29-3/h4-7,10-11,14H,8-9,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of (2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine?
(2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine has a molecular weight of 428.88 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine is sourced from PubChem (CID 23395638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).