N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide

C22H22F3N3O2 — CID 55607454

IUPACN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c1-15-20(16(2)28(27-15)13-17-6-4-3-5-7-17)12-26-21(29)18-8-10-19(11-9-18)30-14-22(23,24)25/h3-11H,12-14H2,1-2H3,(H,26,29)
InChIKeyUJDSLAPJNWUNOJ-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.42
Rot. Bonds7

About N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 55607454) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide
PubChem CID55607454
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide
SMILESCc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(OCC(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O2/c1-15-20(16(2)28(27-15)13-17-6-4-3-5-7-17)12-26-21(29)18-8-10-19(11-9-18)30-14-22(23,24)25/h3-11H,12-14H2,1-2H3,(H,26,29)
InChIKeyUJDSLAPJNWUNOJ-UHFFFAOYSA-N
XLogP4.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(difluoromethoxy)benzamide
CID 27331273
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-tert-butylbenzamide
CID 8943315
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(methylsulfanylmethyl)benzamide
CID 8944114
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-6-phenoxypyridine-3-carboxamide
CID 78889010
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-ethoxy-3-methoxybenzamide
CID 8944138
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2-chloropyridine-4-carboxamide
CID 34306724
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(phenylsulfamoyl)benzamide
CID 27331227
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-(2,2,2-trifluoroethoxy)benzamide
CID 19335829
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 35437972
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19282521
2-amino-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]acetamide;hydrochloride
CID 119273855
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-5-bromopyridine-3-carboxamide
CID 8943431

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide (CID 55607454) is N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide is Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)c1ccc(OCC(F)(F)F)cc1.
What is the InChIKey of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is UJDSLAPJNWUNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-15-20(16(2)28(27-15)13-17-6-4-3-5-7-17)12-26-21(29)18-8-10-19(11-9-18)30-14-22(23,24)25/h3-11H,12-14H2,1-2H3,(H,26,29).
What are the key properties of N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide?
N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 417.43 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-4-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 55607454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).