N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide

C29H31F3N6O4 — CID 46203081

IUPACN-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(C(=O)N(C)CCN2CCC(O)CC2)c1
InChIInChI=1S/C29H31F3N6O4/c1-19-16-25(27-33-26(35-42-27)21-6-8-24(9-7-21)41-29(30,31)32)34-38(19)18-20-4-3-5-22(17-20)28(40)36(2)14-15-37-12-10-23(39)11-13-37/h3-9,16-17,23,39H,10-15,18H2,1-2H3
InChIKeyLCLKVUNJEIKGBF-UHFFFAOYSA-N
MW584.60 g/mol
LogP4.38
Rot. Bonds9

About N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide

N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide (PubChem CID 46203081) has the molecular formula C29H31F3N6O4 and a molecular weight of 584.60 g/mol. Its IUPAC name is N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide
PubChem CID46203081
Molecular FormulaC29H31F3N6O4
Molecular Weight584.60 g/mol
Exact Mass584.24
IUPAC NameN-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide
SMILESCc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(C(=O)N(C)CCN2CCC(O)CC2)c1
InChIInChI=1S/C29H31F3N6O4/c1-19-16-25(27-33-26(35-42-27)21-6-8-24(9-7-21)41-29(30,31)32)34-38(19)18-20-4-3-5-22(17-20)28(40)36(2)14-15-37-12-10-23(39)11-13-37/h3-9,16-17,23,39H,10-15,18H2,1-2H3
InChIKeyLCLKVUNJEIKGBF-UHFFFAOYSA-N
XLogP4.38
TPSA109.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.60
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide with MolForge

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Related Compounds

2-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl]-2-pentan-3-ylpropanedioic acid
CID 67481691
2-[2-hydroxyethyl-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]amino]ethanol
CID 58538602
[2-benzyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]phenyl] N-(2-pyrrolidin-1-ylethyl)carbamate
CID 67378272
4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]aniline
CID 58561579
3-[[5-methyl-3-[3-[4-(oxan-4-yl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzoic acid
CID 67378140
5-[5-methyl-1-[[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-4-pyridinyl]methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 87377335
5-[5-methyl-1-[(6-methyl-1-oxidopyridin-1-ium-3-yl)methyl]pyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 58538583
2-tert-butyl-4-[4-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-2-pyridinyl]piperidine-1-carboxylic acid
CID 67380338
5-[1-[(2-chloro-4-pyridinyl)methyl]-5-methylpyrazol-3-yl]-3-[4-(1,1-difluoroethoxy)phenyl]-1,2,4-oxadiazole
CID 90763135
N',N'-dimethyl-N-[6-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]-3-pyridinyl]ethane-1,2-diamine
CID 58561635
5-[1-[[2-[2-(1,3-dimethylpyrazol-4-yl)ethyl]-4-pyridinyl]methyl]-5-methylpyrazol-3-yl]-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
CID 58538797
N',N'-dimethyl-N-[3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]-1,2,4-triazol-1-yl]methyl]phenyl]ethane-1,2-diamine;2,2,2-trifluoroacetic acid
CID 171926603

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide?
The IUPAC name of N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide (CID 46203081) is N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide.
What is the SMILES notation for N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide?
The canonical SMILES for N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide is Cc1cc(-c2nc(-c3ccc(OC(F)(F)F)cc3)no2)nn1Cc1cccc(C(=O)N(C)CCN2CCC(O)CC2)c1.
What is the InChIKey of N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide?
The InChIKey is LCLKVUNJEIKGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O4/c1-19-16-25(27-33-26(35-42-27)21-6-8-24(9-7-21)41-29(30,31)32)34-38(19)18-20-4-3-5-22(17-20)28(40)36(2)14-15-37-12-10-23(39)11-13-37/h3-9,16-17,23,39H,10-15,18H2,1-2H3.
What are the key properties of N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide?
N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide has a molecular weight of 584.60 g/mol, XLogP of 4.38, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-hydroxypiperidin-1-yl)ethyl]-N-methyl-3-[[5-methyl-3-[3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]methyl]benzamide is sourced from PubChem (CID 46203081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).