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

C22H26F3N3O — CID 26337012

IUPAC1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCN(C)c1ccc(CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H26F3N3O/c1-26(2)19-9-7-17(8-10-19)15-27-12-11-21(29)28(14-13-27)16-18-5-3-4-6-20(18)22(23,24)25/h3-10H,11-16H2,1-2H3
InChIKeyBLVXUJDFFNVLEV-UHFFFAOYSA-N
MW405.46 g/mol
LogP4.01
Rot. Bonds5

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

1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (PubChem CID 26337012) has the molecular formula C22H26F3N3O and a molecular weight of 405.46 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
PubChem CID26337012
Molecular FormulaC22H26F3N3O
Molecular Weight405.46 g/mol
Exact Mass405.20
IUPAC Name1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
SMILESCN(C)c1ccc(CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C22H26F3N3O/c1-26(2)19-9-7-17(8-10-19)15-27-12-11-21(29)28(14-13-27)16-18-5-3-4-6-20(18)22(23,24)25/h3-10H,11-16H2,1-2H3
InChIKeyBLVXUJDFFNVLEV-UHFFFAOYSA-N
XLogP4.01
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-methylsulfanylphenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42430143
4-[(3-fluorophenyl)methyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26327517
1-(quinolin-8-ylmethyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42344492
1-[[2-(trifluoromethyl)phenyl]methyl]piperidine-2,4-dione
CID 79517938
N-methyl-4-[(2-oxopyrrolidin-1-yl)methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]benzamide
CID 134047220
4-benzyl-1-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1,4-diazepan-5-one
CID 24733018
1-[(4-chlorophenyl)methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]piperazine;oxalic acid
CID 126476503
1-(3-methylthiophene-2-carbonyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42320171
1-[[2-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 115101791
1-[4-[[4-(dimethylamino)phenyl]methyl]piperazin-1-yl]ethanone
CID 30981259
4-(2-methoxyethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42500639
1-[3-(3-methylpyrazol-1-yl)propanoyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 26325331

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one (CID 26337012) is 1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is CN(C)c1ccc(CN2CCC(=O)N(Cc3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of 1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
The InChIKey is BLVXUJDFFNVLEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O/c1-26(2)19-9-7-17(8-10-19)15-27-12-11-21(29)28(14-13-27)16-18-5-3-4-6-20(18)22(23,24)25/h3-10H,11-16H2,1-2H3.
What are the key properties of 1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one?
1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one has a molecular weight of 405.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)phenyl]methyl]-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 26337012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).