tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate

C23H21F3N6O3 — CID 162767393

IUPACtert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)nn2)c1
InChIInChI=1S/C23H21F3N6O3/c1-23(2,3)35-22(33)27-16-6-4-5-13(9-16)18-12-32(31-28-18)11-15-8-7-14(10-17(15)24)20-29-30-21(34-20)19(25)26/h4-10,12,19H,11H2,1-3H3,(H,27,33)
InChIKeyNMQOYFJQRZTFGA-UHFFFAOYSA-N
MW486.45 g/mol
LogP5.47
Rot. Bonds6

About tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate

tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate (PubChem CID 162767393) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate
PubChem CID162767393
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Nametert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)nn2)c1
InChIInChI=1S/C23H21F3N6O3/c1-23(2,3)35-22(33)27-16-6-4-5-13(9-16)18-12-32(31-28-18)11-15-8-7-14(10-17(15)24)20-29-30-21(34-20)19(25)26/h4-10,12,19H,11H2,1-3H3,(H,27,33)
InChIKeyNMQOYFJQRZTFGA-UHFFFAOYSA-N
XLogP5.47
TPSA107.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.45
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl (2R,6S)-4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]-2,6-dimethylpiperazine-1-carboxylate
CID 162767379
tert-butyl 5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1,3-dihydroisoindole-2-carboxylate
CID 162767392
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(3-methylphenyl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 170102368
2-amino-N-[3-[1-[[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]phenyl]-2-methylpropanamide
CID 162443665
tert-butyl 4-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-4-fluorophenyl]piperazine-1-carboxylate
CID 162767352
5-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162722077
2-[4-[[4-(5-bromo-3-pyridinyl)triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162443169
2-(difluoromethyl)-5-[3-fluoro-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 162443203
2-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]-1-methylthiirene-1-carbonitrile
CID 162443571
2-(difluoromethyl)-5-[4-[[4-[3-[1-(2-ethyl-2-fluorobutyl)piperidin-4-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-1,3,4-oxadiazole
CID 162443428
2-[4-[[4-[3-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]phenyl]triazol-1-yl]methyl]-3-fluorophenyl]-5-(difluoromethyl)-1,3,4-oxadiazole
CID 162767353
2-(difluoromethyl)-5-[3-fluoro-4-[[4-(1H-indazol-4-yl)triazol-1-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162443303

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate (CID 162767393) is tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3F)nn2)c1.
What is the InChIKey of tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate?
The InChIKey is NMQOYFJQRZTFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-23(2,3)35-22(33)27-16-6-4-5-13(9-16)18-12-32(31-28-18)11-15-8-7-14(10-17(15)24)20-29-30-21(34-20)19(25)26/h4-10,12,19H,11H2,1-3H3,(H,27,33).
What are the key properties of tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate?
tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate has a molecular weight of 486.45 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]phenyl]carbamate is sourced from PubChem (CID 162767393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).