benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate

C23H25F3N2O3S — CID 3782471

IUPACbenzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate
SMILESO=C(CN1CCCN(C(=O)Cc2cccc(SC(F)(F)F)c2)CC1)OCc1ccccc1
InChIInChI=1S/C23H25F3N2O3S/c24-23(25,26)32-20-9-4-8-19(14-20)15-21(29)28-11-5-10-27(12-13-28)16-22(30)31-17-18-6-2-1-3-7-18/h1-4,6-9,14H,5,10-13,15-17H2
InChIKeyGNWFYEVCPGJBRE-UHFFFAOYSA-N
MW466.53 g/mol
LogP4.12
Rot. Bonds7

About benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate

benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate (PubChem CID 3782471) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate
PubChem CID3782471
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC Namebenzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate
SMILESO=C(CN1CCCN(C(=O)Cc2cccc(SC(F)(F)F)c2)CC1)OCc1ccccc1
InChIInChI=1S/C23H25F3N2O3S/c24-23(25,26)32-20-9-4-8-19(14-20)15-21(29)28-11-5-10-27(12-13-28)16-22(30)31-17-18-6-2-1-3-7-18/h1-4,6-9,14H,5,10-13,15-17H2
InChIKeyGNWFYEVCPGJBRE-UHFFFAOYSA-N
XLogP4.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate (CID 3782471) is benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate is O=C(CN1CCCN(C(=O)Cc2cccc(SC(F)(F)F)c2)CC1)OCc1ccccc1.
What is the InChIKey of benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate?
The InChIKey is GNWFYEVCPGJBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N2O3S/c24-23(25,26)32-20-9-4-8-19(14-20)15-21(29)28-11-5-10-27(12-13-28)16-22(30)31-17-18-6-2-1-3-7-18/h1-4,6-9,14H,5,10-13,15-17H2.
What are the key properties of benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate?
benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate has a molecular weight of 466.53 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 3782471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).