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

C25H26F3N7O — CID 162443579

IUPAC2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCC(C)N1CCN(c2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc2F)CC1
InChIInChI=1S/C25H26F3N7O/c1-16(2)33-9-11-34(12-10-33)22-13-19(7-8-20(22)26)21-15-35(32-29-21)14-17-3-5-18(6-4-17)24-30-31-25(36-24)23(27)28/h3-8,13,15-16,23H,9-12,14H2,1-2H3
InChIKeyHJNYNWQBWPOBGO-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.65
Rot. Bonds7

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

2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole (PubChem CID 162443579) has the molecular formula C25H26F3N7O and a molecular weight of 497.53 g/mol. Its IUPAC name is 2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
PubChem CID162443579
Molecular FormulaC25H26F3N7O
Molecular Weight497.53 g/mol
Exact Mass497.22
IUPAC Name2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
SMILESCC(C)N1CCN(c2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc2F)CC1
InChIInChI=1S/C25H26F3N7O/c1-16(2)33-9-11-34(12-10-33)22-13-19(7-8-20(22)26)21-15-35(32-29-21)14-17-3-5-18(6-4-17)24-30-31-25(36-24)23(27)28/h3-8,13,15-16,23H,9-12,14H2,1-2H3
InChIKeyHJNYNWQBWPOBGO-UHFFFAOYSA-N
XLogP4.65
TPSA76.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-(difluoromethyl)-5-[4-[[4-(4-fluoro-3-piperazin-1-ylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162442908
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-[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-[3-fluoro-4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 170102368
2-(difluoromethyl)-5-[4-[[4-(1H-indol-7-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443337
2-(difluoromethyl)-5-[6-[[4-[4-(pyrrolidin-1-ylmethyl)phenyl]triazol-1-yl]methyl]-3-pyridinyl]-1,3,4-oxadiazole
CID 162443501

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The IUPAC name of 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) is 2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is CC(C)N1CCN(c2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)ccc2F)CC1.
What is the InChIKey of 2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
The InChIKey is HJNYNWQBWPOBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O/c1-16(2)33-9-11-34(12-10-33)22-13-19(7-8-20(22)26)21-15-35(32-29-21)14-17-3-5-18(6-4-17)24-30-31-25(36-24)23(27)28/h3-8,13,15-16,23H,9-12,14H2,1-2H3.
What are the key properties of 2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole?
2-(difluoromethyl)-5-[4-[[4-[4-fluoro-3-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole has a molecular weight of 497.53 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 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-(4-propan-2-ylpiperazin-1-yl)phenyl]triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 162443579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).