2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole

C22H20F3N7O — CID 162442908

IUPAC2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cc1N1CCNCC1
InChIInChI=1S/C22H20F3N7O/c23-17-6-5-16(11-19(17)31-9-7-26-8-10-31)18-13-32(30-27-18)12-14-1-3-15(4-2-14)21-28-29-22(33-21)20(24)25/h1-6,11,13,20,26H,7-10,12H2
InChIKeyGGJFHEFMCGBCIC-UHFFFAOYSA-N
MW455.44 g/mol
LogP3.53
Rot. Bonds6

About 2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole

2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162442908) has the molecular formula C22H20F3N7O and a molecular weight of 455.44 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162442908
Molecular FormulaC22H20F3N7O
Molecular Weight455.44 g/mol
Exact Mass455.17
IUPAC Name2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESFc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cc1N1CCNCC1
InChIInChI=1S/C22H20F3N7O/c23-17-6-5-16(11-19(17)31-9-7-26-8-10-31)18-13-32(30-27-18)12-14-1-3-15(4-2-14)21-28-29-22(33-21)20(24)25/h1-6,11,13,20,26H,7-10,12H2
InChIKeyGGJFHEFMCGBCIC-UHFFFAOYSA-N
XLogP3.53
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443579
2-(difluoromethyl)-5-[4-[[4-(3-fluorophenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722537
2-(difluoromethyl)-5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 155712024
2-(difluoromethyl)-5-[4-[(4-pyridin-4-yltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 162767605
4-[[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]morpholine
CID 162443136
6-[[4-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]-2-oxa-6-azaspiro[3.3]heptane
CID 162443315
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]formamide
CID 162443025
2-[6-[[4-[4-(azetidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-5-fluoro-3-pyridinyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443058
2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443337
2-(difluoromethyl)-5-[4-[[4-[3-[(1R)-5-methyl-2,5-diazabicyclo[2.2.0]hexan-2-yl]phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443660
2-(difluoromethyl)-5-[6-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443501
2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722479

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (CID 162442908) is 2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is Fc1ccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)nn2)cc1N1CCNCC1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is GGJFHEFMCGBCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N7O/c23-17-6-5-16(11-19(17)31-9-7-26-8-10-31)18-13-32(30-27-18)12-14-1-3-15(4-2-14)21-28-29-22(33-21)20(24)25/h1-6,11,13,20,26H,7-10,12H2.
What are the key properties of 2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 455.44 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162442908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).