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

C28H27F3N6O2 — CID 134153552

IUPAC4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1noc(-c2cccnc2)n1
InChIInChI=1S/C28H27F3N6O2/c1-18-5-6-19(14-23(18)25-34-27(39-35-25)20-4-3-9-32-16-20)26(38)33-22-8-7-21(24(15-22)28(29,30)31)17-37-12-10-36(2)11-13-37/h3-9,14-16H,10-13,17H2,1-2H3,(H,33,38)
InChIKeyXOGNNBCHPSSEAU-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.13
Rot. Bonds6

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

4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 134153552) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

Compound Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID134153552
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Name4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1noc(-c2cccnc2)n1
InChIInChI=1S/C28H27F3N6O2/c1-18-5-6-19(14-23(18)25-34-27(39-35-25)20-4-3-9-32-16-20)26(38)33-22-8-7-21(24(15-22)28(29,30)31)17-37-12-10-36(2)11-13-37/h3-9,14-16H,10-13,17H2,1-2H3,(H,33,38)
InChIKeyXOGNNBCHPSSEAU-UHFFFAOYSA-N
XLogP5.13
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide?
The IUPAC name of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide (CID 134153552) is 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide.
What is the SMILES notation for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide?
The canonical SMILES for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1-c1noc(-c2cccnc2)n1.
What is the InChIKey of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide?
The InChIKey is XOGNNBCHPSSEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-18-5-6-19(14-23(18)25-34-27(39-35-25)20-4-3-9-32-16-20)26(38)33-22-8-7-21(24(15-22)28(29,30)31)17-37-12-10-36(2)11-13-37/h3-9,14-16H,10-13,17H2,1-2H3,(H,33,38).
What are the key properties of 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide?
4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 536.56 g/mol, XLogP of 5.13, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 134153552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).