N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

C29H24F3N5O4 — CID 129307906

IUPACN-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NCC1CN(C(=O)c2ccccc2)CCN1C(=O)c1ccccc1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C29H24F3N5O4/c30-29(31,32)28-34-24(35-41-28)19-11-13-20(14-12-19)25(38)33-17-23-18-36(26(39)21-7-3-1-4-8-21)15-16-37(23)27(40)22-9-5-2-6-10-22/h1-14,23H,15-18H2,(H,33,38)
InChIKeyHHWSLEYMNRMQRN-UHFFFAOYSA-N
MW563.54 g/mol
LogP4.15
Rot. Bonds6

About N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide

N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (PubChem CID 129307906) has the molecular formula C29H24F3N5O4 and a molecular weight of 563.54 g/mol. Its IUPAC name is N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID129307906
Molecular FormulaC29H24F3N5O4
Molecular Weight563.54 g/mol
Exact Mass563.18
IUPAC NameN-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESO=C(NCC1CN(C(=O)c2ccccc2)CCN1C(=O)c1ccccc1)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C29H24F3N5O4/c30-29(31,32)28-34-24(35-41-28)19-11-13-20(14-12-19)25(38)33-17-23-18-36(26(39)21-7-3-1-4-8-21)15-16-37(23)27(40)22-9-5-2-6-10-22/h1-14,23H,15-18H2,(H,33,38)
InChIKeyHHWSLEYMNRMQRN-UHFFFAOYSA-N
XLogP4.15
TPSA108.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The IUPAC name of N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide (CID 129307906) is N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide.
What is the SMILES notation for N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The canonical SMILES for N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is O=C(NCC1CN(C(=O)c2ccccc2)CCN1C(=O)c1ccccc1)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
The InChIKey is HHWSLEYMNRMQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N5O4/c30-29(31,32)28-34-24(35-41-28)19-11-13-20(14-12-19)25(38)33-17-23-18-36(26(39)21-7-3-1-4-8-21)15-16-37(23)27(40)22-9-5-2-6-10-22/h1-14,23H,15-18H2,(H,33,38).
What are the key properties of N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide?
N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide has a molecular weight of 563.54 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,4-dibenzoylpiperazin-2-yl)methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide is sourced from PubChem (CID 129307906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).