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

C23H20F3N7O3 — CID 162721909

IUPACN-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
SMILESO=C(Nc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)c(F)c3)nn2)c1)N1CCOCC1
InChIInChI=1S/C23H20F3N7O3/c24-18-10-14(4-5-17(18)21-29-30-22(36-21)20(25)26)12-33-13-19(28-31-33)15-2-1-3-16(11-15)27-23(34)32-6-8-35-9-7-32/h1-5,10-11,13,20H,6-9,12H2,(H,27,34)
InChIKeyBEBPZCLNKBKSSB-UHFFFAOYSA-N
MW499.45 g/mol
LogP3.98
Rot. Bonds6

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

N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide (PubChem CID 162721909) has the molecular formula C23H20F3N7O3 and a molecular weight of 499.45 g/mol. Its IUPAC name is N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
PubChem CID162721909
Molecular FormulaC23H20F3N7O3
Molecular Weight499.45 g/mol
Exact Mass499.16
IUPAC NameN-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
SMILESO=C(Nc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)c(F)c3)nn2)c1)N1CCOCC1
InChIInChI=1S/C23H20F3N7O3/c24-18-10-14(4-5-17(18)21-29-30-22(36-21)20(25)26)12-33-13-19(28-31-33)15-2-1-3-16(11-15)27-23(34)32-6-8-35-9-7-32/h1-5,10-11,13,20H,6-9,12H2,(H,27,34)
InChIKeyBEBPZCLNKBKSSB-UHFFFAOYSA-N
XLogP3.98
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.45
LogP ≤ 53.98
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
Tert-butyl 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-3-oxospiro[1,4-dihydroquinoxaline-2,4'-piperidine]-1'-carboxylate
CID 162721870
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
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-(1-((5-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)methyl)-1H-pyrazol-4-yl)phenyl)morpholine-4-carboxamide
CID 162721983
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide (CID 162721909) is N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]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]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide is O=C(Nc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)c(F)c3)nn2)c1)N1CCOCC1.
What is the InChIKey of N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
The InChIKey is BEBPZCLNKBKSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N7O3/c24-18-10-14(4-5-17(18)21-29-30-22(36-21)20(25)26)12-33-13-19(28-31-33)15-2-1-3-16(11-15)27-23(34)32-6-8-35-9-7-32/h1-5,10-11,13,20H,6-9,12H2,(H,27,34).
What are the key properties of N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide has a molecular weight of 499.45 g/mol, XLogP of 3.98, 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]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 162721909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).