(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine

C21H24ClF3N2O2 — CID 69472148

IUPAC(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine
SMILESCOc1ccc(C(C)[C@@H]2CN(c3ccc(Cl)c(C(F)(F)F)c3)CCN2)cc1OC
InChIInChI=1S/C21H24ClF3N2O2/c1-13(14-4-7-19(28-2)20(10-14)29-3)18-12-27(9-8-26-18)15-5-6-17(22)16(11-15)21(23,24)25/h4-7,10-11,13,18,26H,8-9,12H2,1-3H3/t13?,18-/m0/s1
InChIKeyKXWDYVZPEGEWLV-UWBLVGDVSA-N
MW428.88 g/mol
LogP4.96
Rot. Bonds5

About (3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine

(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine (PubChem CID 69472148) has the molecular formula C21H24ClF3N2O2 and a molecular weight of 428.88 g/mol. Its IUPAC name is (3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine
PubChem CID69472148
Molecular FormulaC21H24ClF3N2O2
Molecular Weight428.88 g/mol
Exact Mass428.15
IUPAC Name(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine
SMILESCOc1ccc(C(C)[C@@H]2CN(c3ccc(Cl)c(C(F)(F)F)c3)CCN2)cc1OC
InChIInChI=1S/C21H24ClF3N2O2/c1-13(14-4-7-19(28-2)20(10-14)29-3)18-12-27(9-8-26-18)15-5-6-17(22)16(11-15)21(23,24)25/h4-7,10-11,13,18,26H,8-9,12H2,1-3H3/t13?,18-/m0/s1
InChIKeyKXWDYVZPEGEWLV-UWBLVGDVSA-N
XLogP4.96
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-butan-2-yl-1-[4-chloro-3-(trifluoromethyl)phenyl]piperazine
CID 64923878
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[(3,4-dimethoxyphenyl)methyl]piperazine
CID 10158744
(2S)-4-[4-chloro-3-(trifluoromethyl)phenyl]-1-[(3,4-dimethoxyphenyl)methyl]-2-methylpiperazine
CID 23395638
3-butan-2-yl-1-(3-fluoro-4-methoxyphenyl)piperazine
CID 64925235
1-(3-chloro-4-methoxyphenyl)-3-methylpiperazine
CID 64924296
3-butan-2-yl-1-(4-methoxy-3-methylphenyl)piperazine
CID 64926714
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine
CID 71090672
1-(4-chloro-3-methoxyphenyl)-3-methylpiperazine;dihydrochloride
CID 67103597
1-[4-chloro-3-(trifluoromethyl)phenyl]aziridine
CID 134445527
3-[1-(3,4-dimethoxyphenyl)ethyl]-1-(3-phenylpropyl)piperazine
CID 67633791
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-cyclopropyl-1,4-diazepane
CID 64945131
(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine
CID 67332275

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine?
The IUPAC name of (3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine (CID 69472148) is (3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine.
What is the SMILES notation for (3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine?
The canonical SMILES for (3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine is COc1ccc(C(C)[C@@H]2CN(c3ccc(Cl)c(C(F)(F)F)c3)CCN2)cc1OC.
What is the InChIKey of (3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine?
The InChIKey is KXWDYVZPEGEWLV-UWBLVGDVSA-N. The full InChI is InChI=1S/C21H24ClF3N2O2/c1-13(14-4-7-19(28-2)20(10-14)29-3)18-12-27(9-8-26-18)15-5-6-17(22)16(11-15)21(23,24)25/h4-7,10-11,13,18,26H,8-9,12H2,1-3H3/t13?,18-/m0/s1.
What are the key properties of (3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine?
(3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine has a molecular weight of 428.88 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[1-(3,4-dimethoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 69472148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).