1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C21H25F3N2O2 — CID 3778741

IUPAC1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCOc1ccc(OC)c(C(c2cccc(C(F)(F)F)c2)N2CCCNCC2)c1
InChIInChI=1S/C21H25F3N2O2/c1-27-17-7-8-19(28-2)18(14-17)20(26-11-4-9-25-10-12-26)15-5-3-6-16(13-15)21(22,23)24/h3,5-8,13-14,20,25H,4,9-12H2,1-2H3
InChIKeyFPDZMDKXCROJGV-UHFFFAOYSA-N
MW394.44 g/mol
LogP4.11
Rot. Bonds5

About 1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 3778741) has the molecular formula C21H25F3N2O2 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID3778741
Molecular FormulaC21H25F3N2O2
Molecular Weight394.44 g/mol
Exact Mass394.19
IUPAC Name1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCOc1ccc(OC)c(C(c2cccc(C(F)(F)F)c2)N2CCCNCC2)c1
InChIInChI=1S/C21H25F3N2O2/c1-27-17-7-8-19(28-2)18(14-17)20(26-11-4-9-25-10-12-26)15-5-3-6-16(13-15)21(22,23)24/h3,5-8,13-14,20,25H,4,9-12H2,1-2H3
InChIKeyFPDZMDKXCROJGV-UHFFFAOYSA-N
XLogP4.11
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3776239
1-[(2,4-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3817195
1-[(4-ethoxy-3-methoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 3829582
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3-methoxyphenyl)methyl]-1,4-diazepane
CID 3841489
1-[(3,4-dichlorophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3260597
1-[(4-bromophenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 4264818
1-[(2,5-dimethoxyphenyl)-(3,4-dimethoxyphenyl)methyl]piperazine
CID 5234749
1-[(2,3-dichlorophenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 4522489
1-[(2,5-dimethoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 3699847
1-[(2,5-dimethoxyphenyl)-thiophen-2-ylmethyl]-1,4-diazepane
CID 3702871
1-[(5-chloro-2-methoxyphenyl)-(2,5-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3847028
1-[[2-chloro-5-(trifluoromethyl)phenyl]-(3,4-dimethoxyphenyl)methyl]-1,4-diazepane
CID 3725214

Frequently Asked Questions

What is the IUPAC name of 1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 3778741) is 1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is COc1ccc(OC)c(C(c2cccc(C(F)(F)F)c2)N2CCCNCC2)c1.
What is the InChIKey of 1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is FPDZMDKXCROJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N2O2/c1-27-17-7-8-19(28-2)18(14-17)20(26-11-4-9-25-10-12-26)15-5-3-6-16(13-15)21(22,23)24/h3,5-8,13-14,20,25H,4,9-12H2,1-2H3.
What are the key properties of 1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 394.44 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,5-dimethoxyphenyl)-[3-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 3778741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).