N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide

C22H20ClF4N3O2 — CID 19393868

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C22H20ClF4N3O2/c1-13-20(14(2)30(29-13)10-17-6-7-18(24)9-19(17)23)28-21(31)16-5-3-4-15(8-16)11-32-12-22(25,26)27/h3-9H,10-12H2,1-2H3,(H,28,31)
InChIKeyAMBXQFMBDDLZFE-UHFFFAOYSA-N
MW469.87 g/mol
LogP5.67
Rot. Bonds7

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (PubChem CID 19393868) has the molecular formula C22H20ClF4N3O2 and a molecular weight of 469.87 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
PubChem CID19393868
Molecular FormulaC22H20ClF4N3O2
Molecular Weight469.87 g/mol
Exact Mass469.12
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
SMILESCc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cccc(COCC(F)(F)F)c1
InChIInChI=1S/C22H20ClF4N3O2/c1-13-20(14(2)30(29-13)10-17-6-7-18(24)9-19(17)23)28-21(31)16-5-3-4-15(8-16)11-32-12-22(25,26)27/h3-9H,10-12H2,1-2H3,(H,28,31)
InChIKeyAMBXQFMBDDLZFE-UHFFFAOYSA-N
XLogP5.67
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.87
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide 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-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19335561
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,6-dimethoxybenzamide
CID 19393963
N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
CID 19401967
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,5-dimethoxybenzamide
CID 19393901
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4,6-trichlorophenoxy)methyl]benzamide
CID 19409698
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[(2,4-difluorophenoxy)methyl]benzamide
CID 19337736
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 19409804
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 19335829
3-[(4-ethoxyphenoxy)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409671
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19411918
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-iodobenzamide
CID 19346969
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-[(3-methylphenoxy)methyl]furan-2-carboxamide
CID 19467347

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide (CID 19393868) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is Cc1nn(Cc2ccc(F)cc2Cl)c(C)c1NC(=O)c1cccc(COCC(F)(F)F)c1.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
The InChIKey is AMBXQFMBDDLZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF4N3O2/c1-13-20(14(2)30(29-13)10-17-6-7-18(24)9-19(17)23)28-21(31)16-5-3-4-15(8-16)11-32-12-22(25,26)27/h3-9H,10-12H2,1-2H3,(H,28,31).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide has a molecular weight of 469.87 g/mol, XLogP of 5.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,2,2-trifluoroethoxymethyl)benzamide is sourced from PubChem (CID 19393868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).