N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide

C15H17F4N3O2 — CID 118776657

IUPACN-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
SMILESCc1cc(F)cc(NC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C15H17F4N3O2/c1-10-7-11(16)9-12(8-10)20-14(24)22-4-2-3-21(5-6-22)13(23)15(17,18)19/h7-9H,2-6H2,1H3,(H,20,24)
InChIKeyXMXIJTOYRKRTDO-UHFFFAOYSA-N
MW347.31 g/mol
LogP2.76
Rot. Bonds1

About N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide

N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide (PubChem CID 118776657) has the molecular formula C15H17F4N3O2 and a molecular weight of 347.31 g/mol. Its IUPAC name is N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound NameN-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
PubChem CID118776657
Molecular FormulaC15H17F4N3O2
Molecular Weight347.31 g/mol
Exact Mass347.13
IUPAC NameN-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
SMILESCc1cc(F)cc(NC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)c1
InChIInChI=1S/C15H17F4N3O2/c1-10-7-11(16)9-12(8-10)20-14(24)22-4-2-3-21(5-6-22)13(23)15(17,18)19/h7-9H,2-6H2,1H3,(H,20,24)
InChIKeyXMXIJTOYRKRTDO-UHFFFAOYSA-N
XLogP2.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide 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

N-(3-chloro-5-fluorophenyl)azepane-1-carboxamide
CID 103774779
N-(3-fluoro-5-methylphenyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 75442945
2-[4-[(3,5-dimethylphenyl)carbamoyl]piperazin-1-yl]acetic acid
CID 61189511
N-[(3-methylphenyl)methyl]-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide
CID 119060918
N-(3,5-difluorophenyl)-4-(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)piperazine-1-carboxamide
CID 50753236
N-(3,5-dimethylphenyl)-4-(4-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 6467928
N-(3,5-difluorophenyl)-4,4-dimethylpiperazin-4-ium-1-carboxamide iodide
CID 68934679
N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 6469622
N-(3,5-dibromophenyl)-4-methyl-1,4-diazepane-1-carboxamide
CID 68996350
2-[4-[(3-fluoro-5-methylphenyl)carbamoyl]morpholin-2-yl]acetic acid
CID 79046066
2,2,2-trifluoro-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108543635
1-(azepan-1-yl)-2-(3-fluoro-5-methylanilino)ethanone
CID 79055078

Frequently Asked Questions

What is the IUPAC name of N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
The IUPAC name of N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide (CID 118776657) is N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide is Cc1cc(F)cc(NC(=O)N2CCCN(C(=O)C(F)(F)F)CC2)c1.
What is the InChIKey of N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
The InChIKey is XMXIJTOYRKRTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3O2/c1-10-7-11(16)9-12(8-10)20-14(24)22-4-2-3-21(5-6-22)13(23)15(17,18)19/h7-9H,2-6H2,1H3,(H,20,24).
What are the key properties of N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide?
N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide has a molecular weight of 347.31 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluoro-5-methylphenyl)-4-(2,2,2-trifluoroacetyl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 118776657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).