N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide

C23H26F3N3O2S — CID 3671639

IUPACN-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=O)Cc3cccc(SC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H26F3N3O2S/c1-17(30)27-20-8-6-18(7-9-20)16-28-10-3-11-29(13-12-28)22(31)15-19-4-2-5-21(14-19)32-23(24,25)26/h2,4-9,14H,3,10-13,15-16H2,1H3,(H,27,30)
InChIKeyQGVJGEPHFDLGOV-UHFFFAOYSA-N
MW465.54 g/mol
LogP4.53
Rot. Bonds6

About N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide

N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide (PubChem CID 3671639) has the molecular formula C23H26F3N3O2S and a molecular weight of 465.54 g/mol. Its IUPAC name is N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
PubChem CID3671639
Molecular FormulaC23H26F3N3O2S
Molecular Weight465.54 g/mol
Exact Mass465.17
IUPAC NameN-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CN2CCCN(C(=O)Cc3cccc(SC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C23H26F3N3O2S/c1-17(30)27-20-8-6-18(7-9-20)16-28-10-3-11-29(13-12-28)22(31)15-19-4-2-5-21(14-19)32-23(24,25)26/h2,4-9,14H,3,10-13,15-16H2,1H3,(H,27,30)
InChIKeyQGVJGEPHFDLGOV-UHFFFAOYSA-N
XLogP4.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide with MolForge

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Related Compounds

methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3758831
N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide
CID 3692236
N-[4-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]phenyl]acetamide
CID 24620152
N-[4-[[4-(2,2-difluoroacetyl)-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 74224714
2-(3-fluorophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 113073970
N-[4-[[4-[2-(2-phenylethenylsulfonyl)acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 23855891
2-(3-chlorophenyl)-1-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]ethanone
CID 70741660
1-(4-acetyl-1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 134061591
N-[3-(4-benzyl-1,4-diazepane-1-carbonyl)-4-hydroxyphenyl]acetamide
CID 47070781
(2-chlorophenyl)methyl 4-[(4-acetamidophenyl)methyl]-1,4-diazepane-1-carboxylate
CID 74226982
1-[4-(2-aminoacetyl)-1,4-diazepan-1-yl]-2-(3-fluorophenyl)ethanone
CID 119306834
N-[4-[[4-[(4-tert-butylphenyl)methyl]piperazin-1-yl]methyl]phenyl]acetamide
CID 3793854

Frequently Asked Questions

What is the IUPAC name of N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The IUPAC name of N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide (CID 3671639) is N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The canonical SMILES for N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide is CC(=O)Nc1ccc(CN2CCCN(C(=O)Cc3cccc(SC(F)(F)F)c3)CC2)cc1.
What is the InChIKey of N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
The InChIKey is QGVJGEPHFDLGOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2S/c1-17(30)27-20-8-6-18(7-9-20)16-28-10-3-11-29(13-12-28)22(31)15-19-4-2-5-21(14-19)32-23(24,25)26/h2,4-9,14H,3,10-13,15-16H2,1H3,(H,27,30).
What are the key properties of N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide?
N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide has a molecular weight of 465.54 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide is sourced from PubChem (CID 3671639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).