7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one

C22H19F3N4O2 — CID 86839937

IUPAC7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)N(C(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)CCN1
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)19-10-12-29(27-19)17-8-6-16(7-9-17)21(31)28-13-11-26-20(30)14-18(28)15-4-2-1-3-5-15/h1-10,12,18H,11,13-14H2,(H,26,30)
InChIKeyLNLIEOSBWZXWEU-UHFFFAOYSA-N
MW428.41 g/mol
LogP3.59
Rot. Bonds3

About 7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one

7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one (PubChem CID 86839937) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one
PubChem CID86839937
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one
SMILESO=C1CC(c2ccccc2)N(C(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)CCN1
InChIInChI=1S/C22H19F3N4O2/c23-22(24,25)19-10-12-29(27-19)17-8-6-16(7-9-17)21(31)28-13-11-26-20(30)14-18(28)15-4-2-1-3-5-15/h1-10,12,18H,11,13-14H2,(H,26,30)
InChIKeyLNLIEOSBWZXWEU-UHFFFAOYSA-N
XLogP3.59
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one 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

(7S)-1-[4-[(R)-methylsulfinyl]benzoyl]-7-phenyl-1,4-diazepan-5-one
CID 95141444
1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid
CID 119175959
(2S)-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperidine-2-carboxylic acid
CID 124577082
7-phenyl-1-(3,3,3-trifluoropropanoyl)-1,4-diazepan-5-one
CID 56819649
1-[1-(4-fluorophenyl)-5-methylpyrazole-3-carbonyl]-7-phenyl-1,4-diazepan-5-one
CID 126801090
(7R)-1-[(1R,2S)-2-(4-fluorophenyl)cyclopropanecarbonyl]-7-phenyl-1,4-diazepan-5-one
CID 95283420
(7R)-1-(2-methylpyrimidine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 95144787
(7S)-7-phenyl-1-[2-[2-(trifluoromethyl)phenoxy]acetyl]-1,4-diazepan-5-one
CID 94130900
(7R)-1-(2-cyclobutyloxypyridine-4-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 97065919
(7S)-1-(3-nitro-4-pyrrolidin-1-ylbenzoyl)-7-phenyl-1,4-diazepan-5-one
CID 94134262
3-methyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]pyrrolidine-3-carboxylic acid
CID 119256662
1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)-7-phenyl-1,4-diazepan-5-one
CID 49327875

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one?
The IUPAC name of 7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one (CID 86839937) is 7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one?
The canonical SMILES for 7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one is O=C1CC(c2ccccc2)N(C(=O)c2ccc(-n3ccc(C(F)(F)F)n3)cc2)CCN1.
What is the InChIKey of 7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one?
The InChIKey is LNLIEOSBWZXWEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c23-22(24,25)19-10-12-29(27-19)17-8-6-16(7-9-17)21(31)28-13-11-26-20(30)14-18(28)15-4-2-1-3-5-15/h1-10,12,18H,11,13-14H2,(H,26,30).
What are the key properties of 7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one?
7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one has a molecular weight of 428.41 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-1-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 86839937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).