1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

C20H23F3N2O — CID 55830213

IUPAC1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCOc1ccc(N2CCCN(Cc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C20H23F3N2O/c1-26-18-9-7-17(8-10-18)25-12-4-11-24(13-14-25)15-16-5-2-3-6-19(16)20(21,22)23/h2-3,5-10H,4,11-15H2,1H3
InChIKeyNGVWTIBLPVNTCT-UHFFFAOYSA-N
MW364.41 g/mol
LogP4.43
Rot. Bonds4

About 1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane

1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (PubChem CID 55830213) has the molecular formula C20H23F3N2O and a molecular weight of 364.41 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
PubChem CID55830213
Molecular FormulaC20H23F3N2O
Molecular Weight364.41 g/mol
Exact Mass364.18
IUPAC Name1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
SMILESCOc1ccc(N2CCCN(Cc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C20H23F3N2O/c1-26-18-9-7-17(8-10-18)25-12-4-11-24(13-14-25)15-16-5-2-3-6-19(16)20(21,22)23/h2-3,5-10H,4,11-15H2,1H3
InChIKeyNGVWTIBLPVNTCT-UHFFFAOYSA-N
XLogP4.43
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55830862
8-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]quinoline
CID 18131319
1-(4-methoxyphenyl)-4-(pyridin-2-ylmethyl)piperazine
CID 134032862
N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]ethyl]-2-(trifluoromethyl)benzamide
CID 42266376
1-(4-methoxyphenyl)-4-(2-piperidin-1-ylethyl)piperazine
CID 1439447
1-[(5-chlorothiophen-2-yl)methyl]-4-(4-methoxyphenyl)-1,4-diazepane
CID 55829957
2-(4-benzyl-1,4-diazepan-1-yl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 46514228
4-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidin-4-yl]morpholine
CID 154580986
4-[[2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbaldehyde
CID 30983366
4-[[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methyl]-N-phenylbenzamide
CID 78898629
1-methoxy-4-[[2-(trifluoromethyl)phenyl]methyl]benzene
CID 71499549
1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-(4-methoxyphenyl)piperazine
CID 1376801

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The IUPAC name of 1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane (CID 55830213) is 1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane.
What is the SMILES notation for 1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The canonical SMILES for 1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is COc1ccc(N2CCCN(Cc3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
The InChIKey is NGVWTIBLPVNTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N2O/c1-26-18-9-7-17(8-10-18)25-12-4-11-24(13-14-25)15-16-5-2-3-6-19(16)20(21,22)23/h2-3,5-10H,4,11-15H2,1H3.
What are the key properties of 1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane?
1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane has a molecular weight of 364.41 g/mol, XLogP of 4.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane is sourced from PubChem (CID 55830213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).