3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide

C17H20ClF3N2O3 — CID 56643326

IUPAC3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide
SMILESO=C(CCCl)NC1CCCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H20ClF3N2O3/c18-9-8-15(24)22-14-3-1-2-10-23(16(14)25)11-12-4-6-13(7-5-12)26-17(19,20)21/h4-7,14H,1-3,8-11H2,(H,22,24)
InChIKeyCZMFLQJYJOHRPA-UHFFFAOYSA-N
MW392.81 g/mol
LogP3.21
Rot. Bonds6

About 3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide

3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide (PubChem CID 56643326) has the molecular formula C17H20ClF3N2O3 and a molecular weight of 392.81 g/mol. Its IUPAC name is 3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide.

Molecular Properties

Compound Name3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide
PubChem CID56643326
Molecular FormulaC17H20ClF3N2O3
Molecular Weight392.81 g/mol
Exact Mass392.11
IUPAC Name3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide
SMILESO=C(CCCl)NC1CCCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O
InChIInChI=1S/C17H20ClF3N2O3/c18-9-8-15(24)22-14-3-1-2-10-23(16(14)25)11-12-4-6-13(7-5-12)26-17(19,20)21/h4-7,14H,1-3,8-11H2,(H,22,24)
InChIKeyCZMFLQJYJOHRPA-UHFFFAOYSA-N
XLogP3.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.81
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide 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,N'-bis[1-[(4-aminophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
CID 11226606
2-[4-[2-acetamido-3-oxo-3-[[(3S)-2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]amino]prop-1-enyl]-2-methoxycarbonylphenyl]acetic acid;azane
CID 70236329
N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]-4-(methylamino)butanamide;hydrochloride
CID 119792938
N,N'-bis[1-[(4-nitrophenyl)methyl]-2-oxopiperidin-3-yl]hexanediamide
CID 11786804
N,N'-bis[1-[(4-cyanophenyl)methyl]-2-oxopiperidin-3-yl]nonanediamide
CID 11192796
2-amino-N-[1-[(4-methoxyphenyl)methyl]-2-oxopyrrolidin-3-yl]acetamide;hydrochloride
CID 119328833
4-butoxy-N-[1-[(4-methylphenyl)methyl]-2-oxoazepan-3-yl]benzamide
CID 56835672
N-[1-[(4-chlorophenyl)methyl]-2-oxoazepan-3-yl]-3,4-difluorobenzamide
CID 53488317
3-methyl-1-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-2-one
CID 63608349
5-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 46109570
N-[(3S)-1-[(4-methoxyphenyl)methyl]-2-oxoazepan-3-yl]formamide
CID 87870078
2-bromo-2,2-difluoro-N-[2-oxo-1-[[3-(trifluoromethyl)phenyl]methyl]azepan-3-yl]acetamide
CID 56643370

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide?
The IUPAC name of 3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide (CID 56643326) is 3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide.
What is the SMILES notation for 3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide?
The canonical SMILES for 3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide is O=C(CCCl)NC1CCCCN(Cc2ccc(OC(F)(F)F)cc2)C1=O.
What is the InChIKey of 3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide?
The InChIKey is CZMFLQJYJOHRPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClF3N2O3/c18-9-8-15(24)22-14-3-1-2-10-23(16(14)25)11-12-4-6-13(7-5-12)26-17(19,20)21/h4-7,14H,1-3,8-11H2,(H,22,24).
What are the key properties of 3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide?
3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide has a molecular weight of 392.81 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-oxo-1-[[4-(trifluoromethoxy)phenyl]methyl]azepan-3-yl]propanamide is sourced from PubChem (CID 56643326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).