3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide

C18H14ClF2N3O3 — CID 58653945

IUPAC3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide
SMILESCNC(=O)COc1cc(C#N)ccc1CNC(=O)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H14ClF2N3O3/c1-23-15(25)9-27-14-6-10(7-22)2-3-11(14)8-24-18(26)12-4-5-13(20)16(19)17(12)21/h2-6H,8-9H2,1H3,(H,23,25)(H,24,26)
InChIKeyQHWJAAXFKFYFFX-UHFFFAOYSA-N
MW393.78 g/mol
LogP2.54
Rot. Bonds6

About 3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide

3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide (PubChem CID 58653945) has the molecular formula C18H14ClF2N3O3 and a molecular weight of 393.78 g/mol. Its IUPAC name is 3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide
PubChem CID58653945
Molecular FormulaC18H14ClF2N3O3
Molecular Weight393.78 g/mol
Exact Mass393.07
IUPAC Name3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide
SMILESCNC(=O)COc1cc(C#N)ccc1CNC(=O)c1ccc(F)c(Cl)c1F
InChIInChI=1S/C18H14ClF2N3O3/c1-23-15(25)9-27-14-6-10(7-22)2-3-11(14)8-24-18(26)12-4-5-13(20)16(19)17(12)21/h2-6H,8-9H2,1H3,(H,23,25)(H,24,26)
InChIKeyQHWJAAXFKFYFFX-UHFFFAOYSA-N
XLogP2.54
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide 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

5-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2-(methylamino)benzamide
CID 58654000
[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methylcarbamic acid
CID 154365722
3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-5-methoxybenzamide
CID 58654018
N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 58653999
3-amino-N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-5-chloro-4-fluorobenzamide
CID 58654038
2-(4-cyano-2-ethoxyphenoxy)-N-[(2,4-dichlorophenyl)methyl]acetamide
CID 7992879
N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-3-fluorobenzamide
CID 58653948
4-bromo-2-chloro-N-[(4-cyano-2-fluorophenyl)methyl]benzamide
CID 63359737
5-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-2-fluorobenzamide
CID 63359561
2-bromo-N-[(4-cyano-2-fluorophenyl)methyl]-5-methylbenzamide
CID 80999969
2-(4-cyano-2-ethoxyphenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 7993287
2-(2-chloro-4-cyanophenoxy)-N-[(4-chlorophenyl)methyl]acetamide
CID 8975722

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide?
The IUPAC name of 3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide (CID 58653945) is 3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide.
What is the SMILES notation for 3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide?
The canonical SMILES for 3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide is CNC(=O)COc1cc(C#N)ccc1CNC(=O)c1ccc(F)c(Cl)c1F.
What is the InChIKey of 3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide?
The InChIKey is QHWJAAXFKFYFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClF2N3O3/c1-23-15(25)9-27-14-6-10(7-22)2-3-11(14)8-24-18(26)12-4-5-13(20)16(19)17(12)21/h2-6H,8-9H2,1H3,(H,23,25)(H,24,26).
What are the key properties of 3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide?
3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide has a molecular weight of 393.78 g/mol, XLogP of 2.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-cyano-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-2,4-difluorobenzamide is sourced from PubChem (CID 58653945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).