4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

C16H21F3N2O2 — CID 42500639

IUPAC4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCOCCN1CCN(Cc2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C16H21F3N2O2/c1-23-11-10-21-9-8-20(7-6-15(21)22)12-13-2-4-14(5-3-13)16(17,18)19/h2-5H,6-12H2,1H3
InChIKeyUHIGYLNXNJLUDM-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.39
Rot. Bonds5

About 4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one

4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 42500639) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is 4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID42500639
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Name4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCOCCN1CCN(Cc2ccc(C(F)(F)F)cc2)CCC1=O
InChIInChI=1S/C16H21F3N2O2/c1-23-11-10-21-9-8-20(7-6-15(21)22)12-13-2-4-14(5-3-13)16(17,18)19/h2-5H,6-12H2,1H3
InChIKeyUHIGYLNXNJLUDM-UHFFFAOYSA-N
XLogP2.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methoxyethyl)-1-[(3-phenylmethoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26356168
1-(2-chloroethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 63386669
formic acid;(3S)-1-(2-methoxyethyl)-3-methyl-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 166599576
4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]-1,4-diazepan-5-one
CID 167012882
1-(cyclohexylmethyl)-4-(2-methoxyethyl)-1,4-diazepan-5-one
CID 26316520
1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64883374
2-(2-hydroxyethyl)-9-[[4-(trifluoromethyl)phenyl]methyl]-2,9-diazaspiro[5.5]undecan-3-one
CID 70712571
2-(2-methoxyethyl)-9-(pyridin-4-ylmethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 98894775
1-[(2-methoxyphenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 1351397
2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838229
1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42430143
1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26337012

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 42500639) is 4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is COCCN1CCN(Cc2ccc(C(F)(F)F)cc2)CCC1=O.
What is the InChIKey of 4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is UHIGYLNXNJLUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-23-11-10-21-9-8-20(7-6-15(21)22)12-13-2-4-14(5-3-13)16(17,18)19/h2-5H,6-12H2,1H3.
What are the key properties of 4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 330.35 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42500639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).