1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide

C20H24F3N5O3 — CID 110085871

IUPAC1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide
SMILESCc1nonc1CC(=O)N1CCN(C)C(C(=O)NCCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H24F3N5O3/c1-13-16(26-31-25-13)11-18(29)28-10-9-27(2)17(12-28)19(30)24-8-7-14-3-5-15(6-4-14)20(21,22)23/h3-6,17H,7-12H2,1-2H3,(H,24,30)
InChIKeyBHMKWAHFJWODGA-UHFFFAOYSA-N
MW439.44 g/mol
LogP1.44
Rot. Bonds6

About 1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide

1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide (PubChem CID 110085871) has the molecular formula C20H24F3N5O3 and a molecular weight of 439.44 g/mol. Its IUPAC name is 1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide
PubChem CID110085871
Molecular FormulaC20H24F3N5O3
Molecular Weight439.44 g/mol
Exact Mass439.18
IUPAC Name1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide
SMILESCc1nonc1CC(=O)N1CCN(C)C(C(=O)NCCc2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H24F3N5O3/c1-13-16(26-31-25-13)11-18(29)28-10-9-27(2)17(12-28)19(30)24-8-7-14-3-5-15(6-4-14)20(21,22)23/h3-6,17H,7-12H2,1-2H3,(H,24,30)
InChIKeyBHMKWAHFJWODGA-UHFFFAOYSA-N
XLogP1.44
TPSA91.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide?
The IUPAC name of 1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide (CID 110085871) is 1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide.
What is the SMILES notation for 1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide?
The canonical SMILES for 1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide is Cc1nonc1CC(=O)N1CCN(C)C(C(=O)NCCc2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide?
The InChIKey is BHMKWAHFJWODGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O3/c1-13-16(26-31-25-13)11-18(29)28-10-9-27(2)17(12-28)19(30)24-8-7-14-3-5-15(6-4-14)20(21,22)23/h3-6,17H,7-12H2,1-2H3,(H,24,30).
What are the key properties of 1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide?
1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide has a molecular weight of 439.44 g/mol, XLogP of 1.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-(4-methyl-1,2,5-oxadiazol-3-yl)acetyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 110085871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).