1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C22H27F3N2O2 — CID 3829582

IUPAC1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCCOc1ccc(C(c2cccc(C(F)(F)F)c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C22H27F3N2O2/c1-3-29-19-9-8-17(15-20(19)28-2)21(27-12-5-10-26-11-13-27)16-6-4-7-18(14-16)22(23,24)25/h4,6-9,14-15,21,26H,3,5,10-13H2,1-2H3
InChIKeyWXMYORFGEAFSLM-UHFFFAOYSA-N
MW408.46 g/mol
LogP4.50
Rot. Bonds6

About 1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3829582) has the molecular formula C22H27F3N2O2 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3829582
Molecular FormulaC22H27F3N2O2
Molecular Weight408.46 g/mol
Exact Mass408.20
IUPAC Name1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCCOc1ccc(C(c2cccc(C(F)(F)F)c2)N2CCCNCC2)cc1OC
InChIInChI=1S/C22H27F3N2O2/c1-3-29-19-9-8-17(15-20(19)28-2)21(27-12-5-10-26-11-13-27)16-6-4-7-18(14-16)22(23,24)25/h4,6-9,14-15,21,26H,3,5,10-13H2,1-2H3
InChIKeyWXMYORFGEAFSLM-UHFFFAOYSA-N
XLogP4.50
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-ethoxy-3-methoxyphenyl)-(3-methylphenyl)methyl]-1,4-diazepane
CID 3804047
1-[(3,4-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3826604
1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3778741
1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3776239
1-[(3-chlorophenyl)-(4-ethoxy-3-methoxyphenyl)methyl]piperazine
CID 4618691
1-[(4-ethoxy-3-methoxyphenyl)-(2-methoxyphenyl)methyl]piperazine
CID 3635199
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3725214
1-[(3-ethoxy-4-methoxyphenyl)-phenylmethyl]piperazine
CID 3967405
1-[(3,4-dimethoxyphenyl)-phenylmethyl]-1,4-diazepane
CID 3614398
1-[(2,4-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3817195
1-[(2,3-dimethoxyphenyl)-(3-ethoxy-4-methoxyphenyl)methyl]-1,4-diazepane
CID 3663774
1-[(3-ethoxy-4-methoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3746492

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3829582) is 1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is CCOc1ccc(C(c2cccc(C(F)(F)F)c2)N2CCCNCC2)cc1OC.
What is the InChIKey of 1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is WXMYORFGEAFSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N2O2/c1-3-29-19-9-8-17(15-20(19)28-2)21(27-12-5-10-26-11-13-27)16-6-4-7-18(14-16)22(23,24)25/h4,6-9,14-15,21,26H,3,5,10-13H2,1-2H3.
What are the key properties of 1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 408.46 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3829582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).