1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine

C27H28ClF3N2O2 — CID 4213882

IUPAC1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
SMILESCCOc1cc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H28ClF3N2O2/c1-2-34-25-17-21(9-11-24(25)35-18-19-6-4-3-5-7-19)26(33-14-12-32-13-15-33)20-8-10-23(28)22(16-20)27(29,30)31/h3-11,16-17,26,32H,2,12-15,18H2,1H3
InChIKeyKTNZXLJMCSZAGD-UHFFFAOYSA-N
MW504.98 g/mol
LogP6.33
Rot. Bonds8

About 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine

1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine (PubChem CID 4213882) has the molecular formula C27H28ClF3N2O2 and a molecular weight of 504.98 g/mol. Its IUPAC name is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
PubChem CID4213882
Molecular FormulaC27H28ClF3N2O2
Molecular Weight504.98 g/mol
Exact Mass504.18
IUPAC Name1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
SMILESCCOc1cc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCNCC2)ccc1OCc1ccccc1
InChIInChI=1S/C27H28ClF3N2O2/c1-2-34-25-17-21(9-11-24(25)35-18-19-6-4-3-5-7-19)26(33-14-12-32-13-15-33)20-8-10-23(28)22(16-20)27(29,30)31/h3-11,16-17,26,32H,2,12-15,18H2,1H3
InChIKeyKTNZXLJMCSZAGD-UHFFFAOYSA-N
XLogP6.33
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.98
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dichlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 3938650
1-[(3-chlorophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine
CID 3580291
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280598
1-[(3-ethoxy-4-phenylmethoxyphenyl)-(3-fluorophenyl)methyl]-1,4-diazepane
CID 5133295
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172152
1-[(3,4-dichlorophenyl)-(3,4-diethoxyphenyl)methyl]piperazine
CID 5216730
1-[(3-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 4271499
1-[(1R)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171280600
1-[(2-bromophenyl)-(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1,4-diazepane
CID 3735914
1-[(3-chlorophenyl)-(3,4-diethoxyphenyl)methyl]piperazine
CID 5238145
1-[(1S)-1-(3-ethoxy-4-phenylmethoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171305499
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4258911

Frequently Asked Questions

What is the IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine?
The IUPAC name of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine (CID 4213882) is 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine.
What is the SMILES notation for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine?
The canonical SMILES for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine is CCOc1cc(C(c2ccc(Cl)c(C(F)(F)F)c2)N2CCNCC2)ccc1OCc1ccccc1.
What is the InChIKey of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine?
The InChIKey is KTNZXLJMCSZAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N2O2/c1-2-34-25-17-21(9-11-24(25)35-18-19-6-4-3-5-7-19)26(33-14-12-32-13-15-33)20-8-10-23(28)22(16-20)27(29,30)31/h3-11,16-17,26,32H,2,12-15,18H2,1H3.
What are the key properties of 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine?
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine has a molecular weight of 504.98 g/mol, XLogP of 6.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-chloro-3-(trifluoromethyl)phenyl]-(3-ethoxy-4-phenylmethoxyphenyl)methyl]piperazine is sourced from PubChem (CID 4213882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).