[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

C21H21F5N2O2 — CID 78840337

IUPAC[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H21F5N2O2/c22-20(23)30-18-5-2-1-4-17(18)19(29)28-11-3-10-27(12-13-28)14-15-6-8-16(9-7-15)21(24,25)26/h1-2,4-9,20H,3,10-14H2
InChIKeyYWOVWANYUVJGES-UHFFFAOYSA-N
MW428.40 g/mol
LogP4.65
Rot. Bonds5

About [2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone

[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 78840337) has the molecular formula C21H21F5N2O2 and a molecular weight of 428.40 g/mol. Its IUPAC name is [2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID78840337
Molecular FormulaC21H21F5N2O2
Molecular Weight428.40 g/mol
Exact Mass428.15
IUPAC Name[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccccc1OC(F)F)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H21F5N2O2/c22-20(23)30-18-5-2-1-4-17(18)19(29)28-11-3-10-27(12-13-28)14-15-6-8-16(9-7-15)21(24,25)26/h1-2,4-9,20H,3,10-14H2
InChIKeyYWOVWANYUVJGES-UHFFFAOYSA-N
XLogP4.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

quinolin-4-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 78829355
[5-bromo-2-(difluoromethoxy)phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 5241715
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-[2-(trifluoromethylsulfanyl)phenyl]methanone
CID 55634871
3-[[4-[2-(difluoromethoxy)benzoyl]piperazin-1-yl]methyl]benzonitrile
CID 37450241
(3-methyl-2-nitrophenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 30893338
(2-methylsulfonylphenyl)-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 31314923
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19290962
[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]-[2-(difluoromethoxy)phenyl]methanone
CID 19329376
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 108544120
(5-chlorothiophen-2-yl)-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone
CID 112810429
2-(cyclopropylmethylamino)-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 119838214
3,3-dimethyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]butan-1-one
CID 78840293

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone (CID 78840337) is [2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccccc1OC(F)F)N1CCCN(Cc2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is YWOVWANYUVJGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N2O2/c22-20(23)30-18-5-2-1-4-17(18)19(29)28-11-3-10-27(12-13-28)14-15-6-8-16(9-7-15)21(24,25)26/h1-2,4-9,20H,3,10-14H2.
What are the key properties of [2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone?
[2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 428.40 g/mol, XLogP of 4.65, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethoxy)phenyl]-[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 78840337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).