N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid

C34H29F6N11O7 — CID 167690631

IUPACN-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(=O)O)c2)no1.CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(N)=O)c2)no1
InChIInChI=1S/C17H15F3N6O3.C17H14F3N5O4/c1-8(22-15(28)11-7-12(17(18,19)20)24-26(11)2)16-23-14(25-29-16)10-5-3-4-9(6-10)13(21)27;1-8(21-14(26)11-7-12(17(18,19)20)23-25(11)2)15-22-13(24-29-15)9-4-3-5-10(6-9)16(27)28/h3-8H,1-2H3,(H2,21,27)(H,22,28);3-8H,1-2H3,(H,21,26)(H,27,28)
InChIKeyWWTUUDUEWGTBGC-UHFFFAOYSA-N
MW817.66 g/mol
LogP4.76
Rot. Bonds10

About N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid

N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid (PubChem CID 167690631) has the molecular formula C34H29F6N11O7 and a molecular weight of 817.66 g/mol. Its IUPAC name is N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid.

Molecular Properties

Compound NameN-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
PubChem CID167690631
Molecular FormulaC34H29F6N11O7
Molecular Weight817.66 g/mol
Exact Mass817.22
IUPAC NameN-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
SMILESCC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(=O)O)c2)no1.CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(N)=O)c2)no1
InChIInChI=1S/C17H15F3N6O3.C17H14F3N5O4/c1-8(22-15(28)11-7-12(17(18,19)20)24-26(11)2)16-23-14(25-29-16)10-5-3-4-9(6-10)13(21)27;1-8(21-14(26)11-7-12(17(18,19)20)23-25(11)2)15-22-13(24-29-15)9-4-3-5-10(6-9)16(27)28/h3-8H,1-2H3,(H2,21,27)(H,22,28);3-8H,1-2H3,(H,21,26)(H,27,28)
InChIKeyWWTUUDUEWGTBGC-UHFFFAOYSA-N
XLogP4.76
TPSA252.07 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.66
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid with MolForge

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Related Compounds

1-methyl-N-[1-[5-(3-methylphenyl)-1,2,4-oxadiazol-3-yl]ethyl]-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 162663246
US8785489, 4-{[({1-methyl-5-[2-(3-methyl-1,2,4-oxadiazol-5-yl)-1H-indol-5-yl]-1H-pyrazol-3-yl}carbonyl)amino]methyl}benzoic acid
CID 135930332
3-[3-Fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[1-[4-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]propanoic acid
CID 58032281
3-[3-Fluoro-4-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-[[5-methyl-1-(4-propan-2-ylphenyl)pyrazole-3-carbonyl]amino]propanoic acid
CID 58032422
N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-N,1-dimethyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155271981
benzyl N-[2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 155272013
N-[1-[3-[3-(hydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 155272062
3-[5-[1-[[1-Methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid
CID 155272107
Methyl 3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoate
CID 155272379
3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoic acid;2-methyl-2-(3-phenyl-1H-pyrazol-5-yl)propan-1-amine;4-methyl-4-(3-phenyl-1H-pyrazol-5-yl)-1-[3-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]pentan-1-one
CID 157296612
3-(4-fluorophenyl)-N-methyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-yl-5-(trifluoromethyl)pyrrole-2-carboxamide;3-(4-fluorophenyl)-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-5-(trifluoromethyl)pyrrole-2-carboxylic acid
CID 157971873
N-[1-[3-[3-(dihydroxymethyl)phenyl]-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
CID 167186151

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The IUPAC name of N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid (CID 167690631) is N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid.
What is the SMILES notation for N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The canonical SMILES for N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid is CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(=O)O)c2)no1.CC(NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(C(N)=O)c2)no1.
What is the InChIKey of N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
The InChIKey is WWTUUDUEWGTBGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N6O3.C17H14F3N5O4/c1-8(22-15(28)11-7-12(17(18,19)20)24-26(11)2)16-23-14(25-29-16)10-5-3-4-9(6-10)13(21)27;1-8(21-14(26)11-7-12(17(18,19)20)23-25(11)2)15-22-13(24-29-15)9-4-3-5-10(6-9)16(27)28/h3-8H,1-2H3,(H2,21,27)(H,22,28);3-8H,1-2H3,(H,21,26)(H,27,28).
What are the key properties of N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid?
N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid has a molecular weight of 817.66 g/mol, XLogP of 4.76, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-(3-carbamoylphenyl)-1,2,4-oxadiazol-5-yl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide;3-[5-[1-[[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]amino]ethyl]-1,2,4-oxadiazol-3-yl]benzoic acid is sourced from PubChem (CID 167690631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).