3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole

C26H29F2N7O2 — CID 118039382

IUPAC3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(C)(C)CC2)c1
InChIInChI=1S/C26H29F2N7O2/c1-17-30-23(24-31-22(33-37-24)19-5-7-20(8-6-19)36-26(4,27)28)32-35(17)16-18-9-12-29-21(15-18)34-13-10-25(2,3)11-14-34/h5-9,12,15H,10-11,13-14,16H2,1-4H3
InChIKeyZIQTZHMILSOSMM-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.36
Rot. Bonds7

About 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole

3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole (PubChem CID 118039382) has the molecular formula C26H29F2N7O2 and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
PubChem CID118039382
Molecular FormulaC26H29F2N7O2
Molecular Weight509.56 g/mol
Exact Mass509.24
IUPAC Name3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole
SMILESCc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(C)(C)CC2)c1
InChIInChI=1S/C26H29F2N7O2/c1-17-30-23(24-31-22(33-37-24)19-5-7-20(8-6-19)36-26(4,27)28)32-35(17)16-18-9-12-29-21(15-18)34-13-10-25(2,3)11-14-34/h5-9,12,15H,10-11,13-14,16H2,1-4H3
InChIKeyZIQTZHMILSOSMM-UHFFFAOYSA-N
XLogP5.36
TPSA94.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole (CID 118039382) is 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole is Cc1nc(-c2nc(-c3ccc(OC(C)(F)F)cc3)no2)nn1Cc1ccnc(N2CCC(C)(C)CC2)c1.
What is the InChIKey of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?
The InChIKey is ZIQTZHMILSOSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2N7O2/c1-17-30-23(24-31-22(33-37-24)19-5-7-20(8-6-19)36-26(4,27)28)32-35(17)16-18-9-12-29-21(15-18)34-13-10-25(2,3)11-14-34/h5-9,12,15H,10-11,13-14,16H2,1-4H3.
What are the key properties of 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole?
3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole has a molecular weight of 509.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,1-difluoroethoxy)phenyl]-5-[1-[[2-(4,4-dimethylpiperidin-1-yl)-4-pyridinyl]methyl]-5-methyl-1,2,4-triazol-3-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 118039382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).