N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

C17H15F4N5O3 — CID 167186048

IUPACN-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOC[C@@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C17H15F4N5O3/c1-26-12(7-13(24-26)17(19,20)21)15(27)22-11(8-28-2)16-23-14(25-29-16)9-4-3-5-10(18)6-9/h3-7,11H,8H2,1-2H3,(H,22,27)/t11-/m1/s1
InChIKeyIYPCLRRTHABDII-LLVKDONJSA-N
MW413.33 g/mol
LogP2.75
Rot. Bonds6

About N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide

N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (PubChem CID 167186048) has the molecular formula C17H15F4N5O3 and a molecular weight of 413.33 g/mol. Its IUPAC name is N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
PubChem CID167186048
Molecular FormulaC17H15F4N5O3
Molecular Weight413.33 g/mol
Exact Mass413.11
IUPAC NameN-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide
SMILESCOC[C@@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1
InChIInChI=1S/C17H15F4N5O3/c1-26-12(7-13(24-26)17(19,20)21)15(27)22-11(8-28-2)16-23-14(25-29-16)9-4-3-5-10(18)6-9/h3-7,11H,8H2,1-2H3,(H,22,27)/t11-/m1/s1
InChIKeyIYPCLRRTHABDII-LLVKDONJSA-N
XLogP2.75
TPSA95.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.33
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The IUPAC name of N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide (CID 167186048) is N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide.
What is the SMILES notation for N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The canonical SMILES for N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is COC[C@@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2cccc(F)c2)no1.
What is the InChIKey of N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
The InChIKey is IYPCLRRTHABDII-LLVKDONJSA-N. The full InChI is InChI=1S/C17H15F4N5O3/c1-26-12(7-13(24-26)17(19,20)21)15(27)22-11(8-28-2)16-23-14(25-29-16)9-4-3-5-10(18)6-9/h3-7,11H,8H2,1-2H3,(H,22,27)/t11-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide?
N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide has a molecular weight of 413.33 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methoxyethyl]-1-methyl-3-(trifluoromethyl)pyrazole-5-carboxamide is sourced from PubChem (CID 167186048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).