5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole

C20H19F4N5O — CID 56682644

IUPAC5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(N2CCN(C(c3cccnc3)c3ccc(C(F)(F)F)cc3F)CC2)n1
InChIInChI=1S/C20H19F4N5O/c1-13-26-19(30-27-13)29-9-7-28(8-10-29)18(14-3-2-6-25-12-14)16-5-4-15(11-17(16)21)20(22,23)24/h2-6,11-12,18H,7-10H2,1H3
InChIKeyIHSULLIOIVLTAX-UHFFFAOYSA-N
MW421.40 g/mol
LogP3.84
Rot. Bonds4

About 5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole

5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole (PubChem CID 56682644) has the molecular formula C20H19F4N5O and a molecular weight of 421.40 g/mol. Its IUPAC name is 5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole
PubChem CID56682644
Molecular FormulaC20H19F4N5O
Molecular Weight421.40 g/mol
Exact Mass421.15
IUPAC Name5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole
SMILESCc1noc(N2CCN(C(c3cccnc3)c3ccc(C(F)(F)F)cc3F)CC2)n1
InChIInChI=1S/C20H19F4N5O/c1-13-26-19(30-27-13)29-9-7-28(8-10-29)18(14-3-2-6-25-12-14)16-5-4-15(11-17(16)21)20(22,23)24/h2-6,11-12,18H,7-10H2,1H3
InChIKeyIHSULLIOIVLTAX-UHFFFAOYSA-N
XLogP3.84
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole (CID 56682644) is 5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole is Cc1noc(N2CCN(C(c3cccnc3)c3ccc(C(F)(F)F)cc3F)CC2)n1.
What is the InChIKey of 5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole?
The InChIKey is IHSULLIOIVLTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4N5O/c1-13-26-19(30-27-13)29-9-7-28(8-10-29)18(14-3-2-6-25-12-14)16-5-4-15(11-17(16)21)20(22,23)24/h2-6,11-12,18H,7-10H2,1H3.
What are the key properties of 5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole?
5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole has a molecular weight of 421.40 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[2-fluoro-4-(trifluoromethyl)phenyl]-pyridin-3-ylmethyl]piperazin-1-yl]-3-methyl-1,2,4-oxadiazole is sourced from PubChem (CID 56682644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).