7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione

C14H15F3N2O2 — CID 64881828

IUPAC7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NCC(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O2/c1-9-6-12(20)18-7-13(21)19(9)8-10-2-4-11(5-3-10)14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,20)
InChIKeyAGRAUGDGUWYPKM-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.94
Rot. Bonds2

About 7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione

7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione (PubChem CID 64881828) has the molecular formula C14H15F3N2O2 and a molecular weight of 300.28 g/mol. Its IUPAC name is 7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
PubChem CID64881828
Molecular FormulaC14H15F3N2O2
Molecular Weight300.28 g/mol
Exact Mass300.11
IUPAC Name7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
SMILESCC1CC(=O)NCC(=O)N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C14H15F3N2O2/c1-9-6-12(20)18-7-13(21)19(9)8-10-2-4-11(5-3-10)14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,20)
InChIKeyAGRAUGDGUWYPKM-UHFFFAOYSA-N
XLogP1.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione
CID 64883374
1-[(2-chlorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione
CID 64882792
1-[(2,4-difluorophenyl)methyl]-7-methyl-1,4-diazepane-2,5-dione
CID 64884158
(3S,8aS)-3-methyl-2-[[4-(trifluoromethyl)phenyl]methyl]-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 165419643
5-[[4-(trifluoromethyl)phenyl]methyl]-2,5,8-triazaspiro[3.5]nonane-6,9-dione
CID 170982269
(4S)-4-ethyl-8-[[4-(trifluoromethyl)phenyl]methyl]-1,8,10-triazatricyclo[7.3.0.02,6]dodec-2(6)-en-7-one
CID 154694413
3,3,7-trimethyl-1-(pyridin-4-ylmethyl)-1,4-diazepane-2,5-dione
CID 64882035
1-methyl-2-sulfanylidene-3-[[4-(trifluoromethyl)phenyl]methyl]imidazolidin-4-one
CID 169159941
3-ethyl-2-[4-(trifluoromethyl)phenyl]imidazolidin-4-one
CID 115282048
2-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]piperazine
CID 50999929
(3aS,4R,5S,6aR)-4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-5-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-3,3a,4,5,6,6a-hexahydrocyclopenta[b]pyrrol-2-one
CID 146118423
5-(hydroxymethyl)-4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-3-one
CID 115102815

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione?
The IUPAC name of 7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione (CID 64881828) is 7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione.
What is the SMILES notation for 7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione?
The canonical SMILES for 7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione is CC1CC(=O)NCC(=O)N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione?
The InChIKey is AGRAUGDGUWYPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N2O2/c1-9-6-12(20)18-7-13(21)19(9)8-10-2-4-11(5-3-10)14(15,16)17/h2-5,9H,6-8H2,1H3,(H,18,20).
What are the key properties of 7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione?
7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione has a molecular weight of 300.28 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-2,5-dione is sourced from PubChem (CID 64881828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).