N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide

C23H19F4N7O3 — CID 162722229

IUPACN-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
SMILESO=C(Nc1cccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)c1)N1CCOCC1
InChIInChI=1S/C23H19F4N7O3/c24-17-9-14(21-30-31-22(37-21)20(26)27)10-18(25)16(17)11-34-12-19(29-32-34)13-2-1-3-15(8-13)28-23(35)33-4-6-36-7-5-33/h1-3,8-10,12,20H,4-7,11H2,(H,28,35)
InChIKeyCQCVCGZNWHKCHY-UHFFFAOYSA-N
MW517.44 g/mol
LogP4.12
Rot. Bonds6

About N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide

N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide (PubChem CID 162722229) has the molecular formula C23H19F4N7O3 and a molecular weight of 517.44 g/mol. Its IUPAC name is N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
PubChem CID162722229
Molecular FormulaC23H19F4N7O3
Molecular Weight517.44 g/mol
Exact Mass517.15
IUPAC NameN-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
SMILESO=C(Nc1cccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)c1)N1CCOCC1
InChIInChI=1S/C23H19F4N7O3/c24-17-9-14(21-30-31-22(37-21)20(26)27)10-18(25)16(17)11-34-12-19(29-32-34)13-2-1-3-15(8-13)28-23(35)33-4-6-36-7-5-33/h1-3,8-10,12,20H,4-7,11H2,(H,28,35)
InChIKeyCQCVCGZNWHKCHY-UHFFFAOYSA-N
XLogP4.12
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(Difluoromethyl)-5-[4-[(4-phenyltriazol-1-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 155712024
3-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]aniline
CID 162443482
5-(1-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)-2,3-difluorobenzyl)-1H-1,2,3-triazol-4-yl)pyridin-2-amine
CID 162721884
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
CID 162721909
3-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]aniline
CID 162721923
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]acetamide
CID 162721933
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]phenyl]morpholine-4-carboxamide
CID 162721934
3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]-N-ethylaniline
CID 162721943
2-(4-(6-aminopyridin-3-yl)-1H-1,2,3-triazol-1-yl)-2-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)phenyl)ethan-1-ol
CID 162721944
3-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]aniline
CID 162721958
N-[3-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]phenyl]morpholine-4-carboxamide
CID 162721999
5-[1-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]pyridin-3-amine
CID 162722002

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide (CID 162722229) is N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide is O=C(Nc1cccc(-c2cn(Cc3c(F)cc(-c4nnc(C(F)F)o4)cc3F)nn2)c1)N1CCOCC1.
What is the InChIKey of N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
The InChIKey is CQCVCGZNWHKCHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N7O3/c24-17-9-14(21-30-31-22(37-21)20(26)27)10-18(25)16(17)11-34-12-19(29-32-34)13-2-1-3-15(8-13)28-23(35)33-4-6-36-7-5-33/h1-3,8-10,12,20H,4-7,11H2,(H,28,35).
What are the key properties of N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide has a molecular weight of 517.44 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 162722229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).