4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one

C19H27F3N2O2 — CID 78876375

IUPAC4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27F3N2O2/c1-2-26-14-3-5-18(25)24-11-4-10-23(12-13-24)15-16-6-8-17(9-7-16)19(20,21)22/h6-9H,2-5,10-15H2,1H3
InChIKeyXEDSVAFWSGQUFF-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.56
Rot. Bonds7

About 4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one

4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one (PubChem CID 78876375) has the molecular formula C19H27F3N2O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one.

Molecular Properties

Compound Name4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
PubChem CID78876375
Molecular FormulaC19H27F3N2O2
Molecular Weight372.43 g/mol
Exact Mass372.20
IUPAC Name4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
SMILESCCOCCCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C19H27F3N2O2/c1-2-26-14-3-5-18(25)24-11-4-10-23(12-13-24)15-16-6-8-17(9-7-16)19(20,21)22/h6-9H,2-5,10-15H2,1H3
InChIKeyXEDSVAFWSGQUFF-UHFFFAOYSA-N
XLogP3.56
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(methylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 119838199
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293
4-ethoxy-1-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]butan-1-one
CID 78879909
4-pyrrolidin-1-ylsulfonyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 112843927
4-thiophen-2-yl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840338
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
3-(2-hydroxyphenyl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78840367
2-(2-methoxyethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone;dihydrochloride
CID 119838229
4-ethoxy-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]butan-1-one
CID 78881730
1-thiophen-2-yl-4-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butane-1,4-dione
CID 78840154
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]propan-1-one
CID 78829276
3-amino-2-methyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one;dihydrochloride
CID 120502677

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one?
The IUPAC name of 4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one (CID 78876375) is 4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one.
What is the SMILES notation for 4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one?
The canonical SMILES for 4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one is CCOCCCC(=O)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one?
The InChIKey is XEDSVAFWSGQUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N2O2/c1-2-26-14-3-5-18(25)24-11-4-10-23(12-13-24)15-16-6-8-17(9-7-16)19(20,21)22/h6-9H,2-5,10-15H2,1H3.
What are the key properties of 4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one?
4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one has a molecular weight of 372.43 g/mol, XLogP of 3.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one is sourced from PubChem (CID 78876375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).