5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

C23H24F3N5O3 — CID 60512750

IUPAC5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1c(CN2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H24F3N5O3/c1-15-18(6-4-8-20(15)31(32)33)14-29-9-11-30(12-10-29)16(2)22-27-21(28-34-22)17-5-3-7-19(13-17)23(24,25)26/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyHMYGLKLZMBTRIY-UHFFFAOYSA-N
MW475.47 g/mol
LogP4.85
Rot. Bonds6

About 5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (PubChem CID 60512750) has the molecular formula C23H24F3N5O3 and a molecular weight of 475.47 g/mol. Its IUPAC name is 5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
PubChem CID60512750
Molecular FormulaC23H24F3N5O3
Molecular Weight475.47 g/mol
Exact Mass475.18
IUPAC Name5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
SMILESCc1c(CN2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H24F3N5O3/c1-15-18(6-4-8-20(15)31(32)33)14-29-9-11-30(12-10-29)16(2)22-27-21(28-34-22)17-5-3-7-19(13-17)23(24,25)26/h3-8,13,16H,9-12,14H2,1-2H3
InChIKeyHMYGLKLZMBTRIY-UHFFFAOYSA-N
XLogP4.85
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole (CID 60512750) is 5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is Cc1c(CN2CCN(C(C)c3nc(-c4cccc(C(F)(F)F)c4)no3)CC2)cccc1[N+](=O)[O-].
What is the InChIKey of 5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
The InChIKey is HMYGLKLZMBTRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O3/c1-15-18(6-4-8-20(15)31(32)33)14-29-9-11-30(12-10-29)16(2)22-27-21(28-34-22)17-5-3-7-19(13-17)23(24,25)26/h3-8,13,16H,9-12,14H2,1-2H3.
What are the key properties of 5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole?
5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole has a molecular weight of 475.47 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[(2-methyl-3-nitrophenyl)methyl]piperazin-1-yl]ethyl]-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole is sourced from PubChem (CID 60512750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).