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

C21H21F3N2O3 — CID 108544120

IUPAC[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H21F3N2O3/c1-29-18-6-3-2-5-17(18)20(28)26-12-4-11-25(13-14-26)19(27)15-7-9-16(10-8-15)21(22,23)24/h2-3,5-10H,4,11-14H2,1H3
InChIKeyAUKJAKCVXZMYEW-UHFFFAOYSA-N
MW406.40 g/mol
LogP3.70
Rot. Bonds3

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

[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 108544120) has the molecular formula C21H21F3N2O3 and a molecular weight of 406.40 g/mol. Its IUPAC name is [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID108544120
Molecular FormulaC21H21F3N2O3
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccccc1C(=O)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C21H21F3N2O3/c1-29-18-6-3-2-5-17(18)20(28)26-12-4-11-25(13-14-26)19(27)15-7-9-16(10-8-15)21(22,23)24/h2-3,5-10H,4,11-14H2,1H3
InChIKeyAUKJAKCVXZMYEW-UHFFFAOYSA-N
XLogP3.70
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]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

[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 110798465
2-methoxy-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzamide
CID 108549263
(4-chlorophenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 46555244
(4-fluoro-3-methylphenyl)-[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 110816500
(4-ethylphenyl)-[4-(2-methoxybenzoyl)piperazin-1-yl]methanone
CID 32770368
(2-methoxyphenyl)-[4-[4-(trifluoromethyl)pyridine-3-carbonyl]-1,4-diazepan-1-yl]methanone
CID 24736038
2-(3,4-dimethoxyphenyl)-1-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]ethanone
CID 108548107
(2-methoxyphenyl)-[4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazin-1-yl]methanone
CID 42802624
(4-fluorophenyl)-[4-[2-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]methanone
CID 108544244
(2-methoxyphenyl)-[4-[[5-(trifluoromethyl)-2-pyridinyl]methyl]piperazin-1-yl]methanone
CID 141286639
[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 1148027
(2-methoxyphenyl)-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methanone
CID 1072088

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 108544120) is [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is COc1ccccc1C(=O)N1CCCN(C(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is AUKJAKCVXZMYEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O3/c1-29-18-6-3-2-5-17(18)20(28)26-12-4-11-25(13-14-26)19(27)15-7-9-16(10-8-15)21(22,23)24/h2-3,5-10H,4,11-14H2,1H3.
What are the key properties of [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone?
[4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 406.40 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxybenzoyl)-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 108544120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).