4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one

C19H20F3N3O — CID 24733018

IUPAC4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(C(F)(F)F)nc2)CCN1Cc1ccccc1
InChIInChI=1S/C19H20F3N3O/c20-19(21,22)17-7-6-16(12-23-17)13-24-9-8-18(26)25(11-10-24)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyARSHESJQCZFFML-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.33
Rot. Bonds4

About 4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one

4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one (PubChem CID 24733018) has the molecular formula C19H20F3N3O and a molecular weight of 363.38 g/mol. Its IUPAC name is 4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
PubChem CID24733018
Molecular FormulaC19H20F3N3O
Molecular Weight363.38 g/mol
Exact Mass363.16
IUPAC Name4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2ccc(C(F)(F)F)nc2)CCN1Cc1ccccc1
InChIInChI=1S/C19H20F3N3O/c20-19(21,22)17-7-6-16(12-23-17)13-24-9-8-18(26)25(11-10-24)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2
InChIKeyARSHESJQCZFFML-UHFFFAOYSA-N
XLogP3.33
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one (CID 24733018) is 4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2ccc(C(F)(F)F)nc2)CCN1Cc1ccccc1.
What is the InChIKey of 4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one?
The InChIKey is ARSHESJQCZFFML-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O/c20-19(21,22)17-7-6-16(12-23-17)13-24-9-8-18(26)25(11-10-24)14-15-4-2-1-3-5-15/h1-7,12H,8-11,13-14H2.
What are the key properties of 4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one?
4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one has a molecular weight of 363.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 24733018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).