2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide

C24H22F3N5O2 — CID 24549114

IUPAC2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide
SMILESCCn1c(CNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)nc2ccccc21
InChIInChI=1S/C24H22F3N5O2/c1-4-31-19-11-6-5-10-18(19)29-20(31)13-28-23(34)22(33)21-14(2)30-32(15(21)3)17-9-7-8-16(12-17)24(25,26)27/h5-12H,4,13H2,1-3H3,(H,28,34)
InChIKeyDGTLEJVPCNYMSQ-UHFFFAOYSA-N
MW469.47 g/mol
LogP4.38
Rot. Bonds6

About 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide (PubChem CID 24549114) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide
PubChem CID24549114
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide
SMILESCCn1c(CNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)nc2ccccc21
InChIInChI=1S/C24H22F3N5O2/c1-4-31-19-11-6-5-10-18(19)29-20(31)13-28-23(34)22(33)21-14(2)30-32(15(21)3)17-9-7-8-16(12-17)24(25,26)27/h5-12H,4,13H2,1-3H3,(H,28,34)
InChIKeyDGTLEJVPCNYMSQ-UHFFFAOYSA-N
XLogP4.38
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(pyridin-2-ylmethyl)acetamide
CID 24538405
3-[[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]methyl]-N-methylbenzamide
CID 46592748
N-[(2,5-dimethoxyphenyl)methyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 46542117
N-[2-(benzenesulfonyl)ethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 55733995
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-[[4-(1H-pyrazol-5-yl)phenyl]methyl]acetamide
CID 55840563
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetate
CID 7131608
N-[3-[[2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetyl]amino]phenyl]-2-methylpropanamide
CID 55609809
N-[2-(dimethylamino)-2-thiophen-3-ylethyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 46592151
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxo-N-(2-propan-2-ylpyrazol-3-yl)acetamide
CID 30184876
N-(4-acetamido-3-chlorophenyl)-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetamide
CID 25471794
N'-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-2-oxoacetohydrazide
CID 51558538
N-[(1-ethylbenzimidazol-2-yl)methyl]-2-methyl-2-phenylpropanamide
CID 47012383

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide?
The IUPAC name of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide (CID 24549114) is 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide.
What is the SMILES notation for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide?
The canonical SMILES for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide is CCn1c(CNC(=O)C(=O)c2c(C)nn(-c3cccc(C(F)(F)F)c3)c2C)nc2ccccc21.
What is the InChIKey of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide?
The InChIKey is DGTLEJVPCNYMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-4-31-19-11-6-5-10-18(19)29-20(31)13-28-23(34)22(33)21-14(2)30-32(15(21)3)17-9-7-8-16(12-17)24(25,26)27/h5-12H,4,13H2,1-3H3,(H,28,34).
What are the key properties of 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide?
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide has a molecular weight of 469.47 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-[(1-ethylbenzimidazol-2-yl)methyl]-2-oxoacetamide is sourced from PubChem (CID 24549114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).