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

C27H25F3N6O2 — CID 134146405

IUPACN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4noc(-c5cccnc5)n4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H25F3N6O2/c1-35-10-12-36(13-11-35)17-21-7-8-22(15-23(21)27(28,29)30)32-25(37)19-5-2-4-18(14-19)24-33-26(38-34-24)20-6-3-9-31-16-20/h2-9,14-16H,10-13,17H2,1H3,(H,32,37)
InChIKeyVLFMISWWJMTATF-UHFFFAOYSA-N
MW522.53 g/mol
LogP4.82
Rot. Bonds6

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

N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 134146405) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is 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 NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide
PubChem CID134146405
Molecular FormulaC27H25F3N6O2
Molecular Weight522.53 g/mol
Exact Mass522.20
IUPAC NameN-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide
SMILESCN1CCN(Cc2ccc(NC(=O)c3cccc(-c4noc(-c5cccnc5)n4)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C27H25F3N6O2/c1-35-10-12-36(13-11-35)17-21-7-8-22(15-23(21)27(28,29)30)32-25(37)19-5-2-4-18(14-19)24-33-26(38-34-24)20-6-3-9-31-16-20/h2-9,14-16H,10-13,17H2,1H3,(H,32,37)
InChIKeyVLFMISWWJMTATF-UHFFFAOYSA-N
XLogP4.82
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.53
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-Pyridin-3-yl-[1,2,4]oxadiazol-3-yl)-quinolin-2-ol
CID 647656
N-{4-[5-(2-phenylethyl)-1,2,4-oxadiazol-3-yl]phenyl}nicotinamide
CID 3243836
N-[5-[3-(2-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl]-N',N'-dimethylethane-1,2-diamine
CID 25282110
2-[4-(5-{3-[3-(Trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-YL}pyridin-2-YL)piperazin-1-YL]ethanol
CID 70724909
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]-1,2,4-oxadiazol-3-yl]benzamide
CID 134135856
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)benzamide
CID 134143603
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[5-(5-morpholin-4-yl-3-pyridinyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 134147460
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
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide
CID 134154798
4-chloro-3-[5-(6-methoxy-3-pyridinyl)-1,2,4-oxadiazol-3-yl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134155588
4-chloro-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)benzamide
CID 134157865
[4-[(4-Tert-butylphenyl)methyl]piperazin-1-yl]-[6-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]methanone
CID 168273156

Frequently Asked Questions

What is the IUPAC name of 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 N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide (CID 134146405) is 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 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 N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide is CN1CCN(Cc2ccc(NC(=O)c3cccc(-c4noc(-c5cccnc5)n4)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 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 VLFMISWWJMTATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c1-35-10-12-36(13-11-35)17-21-7-8-22(15-23(21)27(28,29)30)32-25(37)19-5-2-4-18(14-19)24-33-26(38-34-24)20-6-3-9-31-16-20/h2-9,14-16H,10-13,17H2,1H3,(H,32,37).
What are the key properties of N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-pyridin-3-yl-1,2,4-oxadiazol-3-yl)benzamide?
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 522.53 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 134146405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).