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

C30H30F2N8O3 — CID 162721967

IUPACN-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene
SMILESCc1ccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)cc1NC(=O)N1CCOCC1.Cc1ccccc1
InChIInChI=1S/C23H22F2N8O3.C7H8/c1-14-2-5-17(12-18(14)26-23(34)32-8-10-35-11-9-32)20-27-31-33(30-20)13-15-3-6-16(7-4-15)21-28-29-22(36-21)19(24)25;1-7-5-3-2-4-6-7/h2-7,12,19H,8-11,13H2,1H3,(H,26,34);2-6H,1H3
InChIKeyWHSZNYUHGAGCOX-UHFFFAOYSA-N
MW588.62 g/mol
LogP5.54
Rot. Bonds6

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

N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene (PubChem CID 162721967) has the molecular formula C30H30F2N8O3 and a molecular weight of 588.62 g/mol. Its IUPAC name is N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene.

Molecular Properties

Compound NameN-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene
PubChem CID162721967
Molecular FormulaC30H30F2N8O3
Molecular Weight588.62 g/mol
Exact Mass588.24
IUPAC NameN-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene
SMILESCc1ccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)cc1NC(=O)N1CCOCC1.Cc1ccccc1
InChIInChI=1S/C23H22F2N8O3.C7H8/c1-14-2-5-17(12-18(14)26-23(34)32-8-10-35-11-9-32)20-27-31-33(30-20)13-15-3-6-16(7-4-15)21-28-29-22(36-21)19(24)25;1-7-5-3-2-4-6-7/h2-7,12,19H,8-11,13H2,1H3,(H,26,34);2-6H,1H3
InChIKeyWHSZNYUHGAGCOX-UHFFFAOYSA-N
XLogP5.54
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.62
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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
3-[5-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]-1,1-dimethylurea
CID 162722020
N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,6-difluorophenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide
CID 162722067
2-(Difluoromethyl)-5-[4-[[5-(3-fluoro-4-piperazin-1-ylphenyl)tetrazol-2-yl]methyl]phenyl]-1,3,4-oxadiazole
CID 162722102
7-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-one
CID 162722214
N-(3-(2-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-2H-tetrazol-5-yl)phenyl)benzamide
CID 162722254
4-(2-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-2H-tetrazol-5-yl)-N1-methylbenzene-1,2-diamine
CID 162722352
6-[2-[[4-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-one
CID 162722392
N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-hydroxyphenyl]morpholine-4-carboxamide
CID 162722407
N-(5-(2-(4-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)benzyl)-2H-tetrazol-5-yl)-2-(methylamino)phenyl)morpholine-4-carboxamide
CID 162722410
6-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-3-methyl-1H-benzimidazol-2-one
CID 162722533
N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-phenylsulfanylphenyl]morpholine-4-carboxamide
CID 162722556

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-methylphenyl]morpholine-4-carboxamide;toluene?
The IUPAC name of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene (CID 162721967) is N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene.
What is the SMILES notation for N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene?
The canonical SMILES for N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene is Cc1ccc(-c2nnn(Cc3ccc(-c4nnc(C(F)F)o4)cc3)n2)cc1NC(=O)N1CCOCC1.Cc1ccccc1.
What is the InChIKey of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene?
The InChIKey is WHSZNYUHGAGCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O3.C7H8/c1-14-2-5-17(12-18(14)26-23(34)32-8-10-35-11-9-32)20-27-31-33(30-20)13-15-3-6-16(7-4-15)21-28-29-22(36-21)19(24)25;1-7-5-3-2-4-6-7/h2-7,12,19H,8-11,13H2,1H3,(H,26,34);2-6H,1H3.
What are the key properties of N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene?
N-[5-[2-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]tetrazol-5-yl]-2-methylphenyl]morpholine-4-carboxamide;toluene has a molecular weight of 588.62 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-methylphenyl]morpholine-4-carboxamide;toluene is sourced from PubChem (CID 162721967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).