N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate

C29H26F3N4O6- — CID 117074570

IUPACN-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate
SMILESCOc1ccc(OC)c(NC(=O)c2cccc(-n3cc(NC(=O)Cc4cccc(C)c4)cn3)c2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H26N4O4.C2HF3O2/c1-18-6-4-7-19(12-18)13-26(32)29-21-16-28-31(17-21)22-9-5-8-20(14-22)27(33)30-24-15-23(34-2)10-11-25(24)35-3;3-2(4,5)1(6)7/h4-12,14-17H,13H2,1-3H3,(H,29,32)(H,30,33);(H,6,7)/p-1
InChIKeyRIVCSXRGJJAZOG-UHFFFAOYSA-M
MW583.54 g/mol
LogP3.93
Rot. Bonds8

About N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate

N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate (PubChem CID 117074570) has the molecular formula C29H26F3N4O6- and a molecular weight of 583.54 g/mol. Its IUPAC name is N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate
PubChem CID117074570
Molecular FormulaC29H26F3N4O6-
Molecular Weight583.54 g/mol
Exact Mass583.18
IUPAC NameN-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate
SMILESCOc1ccc(OC)c(NC(=O)c2cccc(-n3cc(NC(=O)Cc4cccc(C)c4)cn3)c2)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C27H26N4O4.C2HF3O2/c1-18-6-4-7-19(12-18)13-26(32)29-21-16-28-31(17-21)22-9-5-8-20(14-22)27(33)30-24-15-23(34-2)10-11-25(24)35-3;3-2(4,5)1(6)7/h4-12,14-17H,13H2,1-3H3,(H,29,32)(H,30,33);(H,6,7)/p-1
InChIKeyRIVCSXRGJJAZOG-UHFFFAOYSA-M
XLogP3.93
TPSA134.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.54
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-benzyl-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 42344718
3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-(6-oxo-1H-pyridin-3-yl)benzamide
CID 117075185
N-(3-cyanophenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 117075038
3-[[4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzoyl]amino]benzamide;2,2,2-trifluoroacetic acid
CID 117074432
N-cyclohexyl-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 117074983
4-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 117074693
N-(2-methyl-2-morpholin-4-ylpropyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 26316659
2-(3-methylphenyl)-N-[1-[3-(morpholine-4-carbonyl)phenyl]pyrazol-4-yl]acetamide
CID 117079181
N-methyl-N-[(5-methylfuran-2-yl)methyl]-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide
CID 42238129
N-(2,5-dimethoxyphenyl)-4-[(2-phenylacetyl)amino]benzamide
CID 17119475
N-[3-[2-(2,5-dimethoxyanilino)-2-oxoethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906799
N-(2,5-dimethoxyphenyl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide
CID 4863774

Frequently Asked Questions

What is the IUPAC name of N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate?
The IUPAC name of N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate (CID 117074570) is N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate is COc1ccc(OC)c(NC(=O)c2cccc(-n3cc(NC(=O)Cc4cccc(C)c4)cn3)c2)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate?
The InChIKey is RIVCSXRGJJAZOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H26N4O4.C2HF3O2/c1-18-6-4-7-19(12-18)13-26(32)29-21-16-28-31(17-21)22-9-5-8-20(14-22)27(33)30-24-15-23(34-2)10-11-25(24)35-3;3-2(4,5)1(6)7/h4-12,14-17H,13H2,1-3H3,(H,29,32)(H,30,33);(H,6,7)/p-1.
What are the key properties of N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate?
N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate has a molecular weight of 583.54 g/mol, XLogP of 3.93, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-dimethoxyphenyl)-3-[4-[[2-(3-methylphenyl)acetyl]amino]pyrazol-1-yl]benzamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 117074570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).