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

C23H23F6N3O2S — CID 3692236

IUPACN-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)Cc2cccc(SC(F)(F)F)c2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H23F6N3O2S/c24-22(25,26)18-7-1-2-8-19(18)30-20(33)15-31-9-4-10-32(12-11-31)21(34)14-16-5-3-6-17(13-16)35-23(27,28)29/h1-3,5-8,13H,4,9-12,14-15H2,(H,30,33)
InChIKeyQKGSDUUFZQDURT-UHFFFAOYSA-N
MW519.51 g/mol
LogP5.03
Rot. Bonds6

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

N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide (PubChem CID 3692236) has the molecular formula C23H23F6N3O2S and a molecular weight of 519.51 g/mol. Its IUPAC name is N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide.

Molecular Properties

Compound NameN-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide
PubChem CID3692236
Molecular FormulaC23H23F6N3O2S
Molecular Weight519.51 g/mol
Exact Mass519.14
IUPAC NameN-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide
SMILESO=C(CN1CCCN(C(=O)Cc2cccc(SC(F)(F)F)c2)CC1)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C23H23F6N3O2S/c24-22(25,26)18-7-1-2-8-19(18)30-20(33)15-31-9-4-10-32(12-11-31)21(34)14-16-5-3-6-17(13-16)35-23(27,28)29/h1-3,5-8,13H,4,9-12,14-15H2,(H,30,33)
InChIKeyQKGSDUUFZQDURT-UHFFFAOYSA-N
XLogP5.03
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.51
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(4-methylphenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9224136
N-[4-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]phenyl]acetamide
CID 3671639
2-(azocan-1-yl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 8583773
2-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 37106094
2-[4-[2-(2-chloro-6-fluorophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 17497037
2-[4-(3-prop-2-enoxypropanoyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 3697374
2-[4-(2-methoxyacetyl)piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 9429545
2-[4-[2-(2-nitrophenyl)acetyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849496
3-fluoro-N-[2-oxo-2-[4-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]piperazin-1-yl]ethyl]benzamide
CID 24547580
2-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27849419
methyl 5-[[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3758831
2-[4-(5-bromothiophene-2-carbonyl)-1,4-diazepan-1-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 74227809

Frequently Asked Questions

What is the IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide?
The IUPAC name of N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide (CID 3692236) is N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide.
What is the SMILES notation for N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide?
The canonical SMILES for N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide is O=C(CN1CCCN(C(=O)Cc2cccc(SC(F)(F)F)c2)CC1)Nc1ccccc1C(F)(F)F.
What is the InChIKey of N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide?
The InChIKey is QKGSDUUFZQDURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F6N3O2S/c24-22(25,26)18-7-1-2-8-19(18)30-20(33)15-31-9-4-10-32(12-11-31)21(34)14-16-5-3-6-17(13-16)35-23(27,28)29/h1-3,5-8,13H,4,9-12,14-15H2,(H,30,33).
What are the key properties of N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide?
N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide has a molecular weight of 519.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trifluoromethyl)phenyl]-2-[4-[2-[3-(trifluoromethylsulfanyl)phenyl]acetyl]-1,4-diazepan-1-yl]acetamide is sourced from PubChem (CID 3692236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).