N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide

C22H20F2N8O4 — CID 162722407

IUPACN-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide
SMILESO=C(Nc1cc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)ccc1O)N1CCOCC1
InChIInChI=1S/C22H20F2N8O4/c23-18(24)21-28-27-20(36-21)14-3-1-13(2-4-14)12-32-29-19(26-30-32)15-5-6-17(33)16(11-15)25-22(34)31-7-9-35-10-8-31/h1-6,11,18,33H,7-10,12H2,(H,25,34)
InChIKeyNGHQATVBLURDPD-UHFFFAOYSA-N
MW498.45 g/mol
LogP2.95
Rot. Bonds6

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

N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide (PubChem CID 162722407) has the molecular formula C22H20F2N8O4 and a molecular weight of 498.45 g/mol. Its IUPAC name is N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide
PubChem CID162722407
Molecular FormulaC22H20F2N8O4
Molecular Weight498.45 g/mol
Exact Mass498.16
IUPAC NameN-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide
SMILESO=C(Nc1cc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)ccc1O)N1CCOCC1
InChIInChI=1S/C22H20F2N8O4/c23-18(24)21-28-27-20(36-21)14-3-1-13(2-4-14)12-32-29-19(26-30-32)15-5-6-17(33)16(11-15)25-22(34)31-7-9-35-10-8-31/h1-6,11,18,33H,7-10,12H2,(H,25,34)
InChIKeyNGHQATVBLURDPD-UHFFFAOYSA-N
XLogP2.95
TPSA144.32 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-(difluoromethyl)-5-[4-[(5-isoquinolin-7-yltetrazol-2-yl)methyl]phenyl]-1,3,4-oxadiazole
CID 162722504
2-(difluoromethyl)-5-[4-[[5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722132
2-(difluoromethyl)-5-[4-[[5-(6-piperazin-1-yl-3-pyridinyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722479
N-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-N-(4-ethylphenyl)morpholine-4-carboxamide
CID 160590742
CID 174112339
CID 174112339
6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]tetrazol-5-yl]-2,3-dihydroisoindol-1-one
CID 162722374
4-[[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]methyl]morpholine
CID 162443136
N-[2-hydroxy-5-(2-trimethylsilylethynyl)phenyl]morpholine-4-carboxamide
CID 170733961
4-[[4-[2-[(4-chlorophenyl)methyl]tetrazol-5-yl]phenyl]methyl]morpholine
CID 649087
2-(difluoromethyl)-5-[3-fluoro-4-[[5-[3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)phenyl]tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722171
3-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]-6-phenylpyrimidin-4-one
CID 178112122
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

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide?
The IUPAC name of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide (CID 162722407) is N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide is O=C(Nc1cc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)ccc1O)N1CCOCC1.
What is the InChIKey of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide?
The InChIKey is NGHQATVBLURDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N8O4/c23-18(24)21-28-27-20(36-21)14-3-1-13(2-4-14)12-32-29-19(26-30-32)15-5-6-17(33)16(11-15)25-22(34)31-7-9-35-10-8-31/h1-6,11,18,33H,7-10,12H2,(H,25,34).
What are the key properties of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide?
N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide has a molecular weight of 498.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide is sourced from PubChem (CID 162722407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).