5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide

C21H21F3N6O2 — CID 126608991

IUPAC5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1nnc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccn3)CC2)o1
InChIInChI=1S/C21H21F3N6O2/c1-14-27-28-20(32-14)19(31)26-17-12-15(21(22,23)24)5-6-18(17)30-10-8-29(9-11-30)13-16-4-2-3-7-25-16/h2-7,12H,8-11,13H2,1H3,(H,26,31)
InChIKeyOUEZLVZJEMOSNT-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.37
Rot. Bonds5

About 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide

5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide (PubChem CID 126608991) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
PubChem CID126608991
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
SMILESCc1nnc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccn3)CC2)o1
InChIInChI=1S/C21H21F3N6O2/c1-14-27-28-20(32-14)19(31)26-17-12-15(21(22,23)24)5-6-18(17)30-10-8-29(9-11-30)13-16-4-2-3-7-25-16/h2-7,12H,8-11,13H2,1H3,(H,26,31)
InChIKeyOUEZLVZJEMOSNT-UHFFFAOYSA-N
XLogP3.37
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide (CID 126608991) is 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide is Cc1nnc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCN(Cc3ccccn3)CC2)o1.
What is the InChIKey of 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is OUEZLVZJEMOSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-14-27-28-20(32-14)19(31)26-17-12-15(21(22,23)24)5-6-18(17)30-10-8-29(9-11-30)13-16-4-2-3-7-25-16/h2-7,12H,8-11,13H2,1H3,(H,26,31).
What are the key properties of 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide?
5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 446.43 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 126608991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).