tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate

C25H23F4N7O4 — CID 162722199

IUPACtert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)c1
InChIInChI=1S/C25H23F4N7O4/c1-25(2,3)40-24(38)30-10-20(37)31-15-6-4-5-13(7-15)19-12-36(35-32-19)11-16-17(26)8-14(9-18(16)27)22-33-34-23(39-22)21(28)29/h4-9,12,21H,10-11H2,1-3H3,(H,30,38)(H,31,37)
InChIKeyWQDCRHPBUKGNHB-UHFFFAOYSA-N
MW561.50 g/mol
LogP4.72
Rot. Bonds8

About tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate

tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate (PubChem CID 162722199) has the molecular formula C25H23F4N7O4 and a molecular weight of 561.50 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate
PubChem CID162722199
Molecular FormulaC25H23F4N7O4
Molecular Weight561.50 g/mol
Exact Mass561.17
IUPAC Nametert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1cccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)c1
InChIInChI=1S/C25H23F4N7O4/c1-25(2,3)40-24(38)30-10-20(37)31-15-6-4-5-13(7-15)19-12-36(35-32-19)11-16-17(26)8-14(9-18(16)27)22-33-34-23(39-22)21(28)29/h4-9,12,21H,10-11H2,1-3H3,(H,30,38)(H,31,37)
InChIKeyWQDCRHPBUKGNHB-UHFFFAOYSA-N
XLogP4.72
TPSA137.06 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.50
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate (CID 162722199) is tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1cccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)c1.
What is the InChIKey of tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate?
The InChIKey is WQDCRHPBUKGNHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7O4/c1-25(2,3)40-24(38)30-10-20(37)31-15-6-4-5-13(7-15)19-12-36(35-32-19)11-16-17(26)8-14(9-18(16)27)22-33-34-23(39-22)21(28)29/h4-9,12,21H,10-11H2,1-3H3,(H,30,38)(H,31,37).
What are the key properties of tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate has a molecular weight of 561.50 g/mol, XLogP of 4.72, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]anilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 162722199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).