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

C21H23F3N2OS — CID 42430143

IUPAC1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCSc1ccc(CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H23F3N2OS/c1-28-18-8-6-16(7-9-18)14-25-11-10-20(27)26(13-12-25)15-17-4-2-3-5-19(17)21(22,23)24/h2-9H,10-15H2,1H3
InChIKeyCLTYZSDNJJOBMB-UHFFFAOYSA-N
MW408.49 g/mol
LogP4.66
Rot. Bonds5

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

1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 42430143) has the molecular formula C21H23F3N2OS and a molecular weight of 408.49 g/mol. Its IUPAC name is 1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID42430143
Molecular FormulaC21H23F3N2OS
Molecular Weight408.49 g/mol
Exact Mass408.15
IUPAC Name1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCSc1ccc(CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H23F3N2OS/c1-28-18-8-6-16(7-9-18)14-25-11-10-20(27)26(13-12-25)15-17-4-2-3-5-19(17)21(22,23)24/h2-9H,10-15H2,1H3
InChIKeyCLTYZSDNJJOBMB-UHFFFAOYSA-N
XLogP4.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 42430143) is 1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is CSc1ccc(CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is CLTYZSDNJJOBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N2OS/c1-28-18-8-6-16(7-9-18)14-25-11-10-20(27)26(13-12-25)15-17-4-2-3-5-19(17)21(22,23)24/h2-9H,10-15H2,1H3.
What are the key properties of 1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 408.49 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42430143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).