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

C23H20ClF2N7O3 — CID 162722015

IUPACN-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
SMILESO=C(Nc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3Cl)nn2)c1)N1CCOCC1
InChIInChI=1S/C23H20ClF2N7O3/c24-18-11-15(21-29-30-22(36-21)20(25)26)4-5-16(18)12-33-13-19(28-31-33)14-2-1-3-17(10-14)27-23(34)32-6-8-35-9-7-32/h1-5,10-11,13,20H,6-9,12H2,(H,27,34)
InChIKeyGYKHMARSDJTECB-UHFFFAOYSA-N
MW515.91 g/mol
LogP4.50
Rot. Bonds6

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

N-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide (PubChem CID 162722015) has the molecular formula C23H20ClF2N7O3 and a molecular weight of 515.91 g/mol. Its IUPAC name is N-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
PubChem CID162722015
Molecular FormulaC23H20ClF2N7O3
Molecular Weight515.91 g/mol
Exact Mass515.13
IUPAC NameN-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
SMILESO=C(Nc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3Cl)nn2)c1)N1CCOCC1
InChIInChI=1S/C23H20ClF2N7O3/c24-18-11-15(21-29-30-22(36-21)20(25)26)4-5-16(18)12-33-13-19(28-31-33)14-2-1-3-17(10-14)27-23(34)32-6-8-35-9-7-32/h1-5,10-11,13,20H,6-9,12H2,(H,27,34)
InChIKeyGYKHMARSDJTECB-UHFFFAOYSA-N
XLogP4.50
TPSA111.20 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.91
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-[1-[[2-Chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162721900
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
CID 162721909
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
N-[4-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]phenyl]-4,5-dihydro-1H-imidazol-2-amine
CID 162722037
N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
CID 162722162
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
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
CID 162722239
N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
CID 162722338
N-[3-[1-[1-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]pentyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
CID 162722425
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]pyrazol-4-yl]phenyl]morpholine-4-carboxamide
CID 162722491
3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]-N-ethylaniline
CID 162722519

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide (CID 162722015) is N-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide is O=C(Nc1cccc(-c2cn(Cc3ccc(-c4nnc(C(F)F)o4)cc3Cl)nn2)c1)N1CCOCC1.
What is the InChIKey of N-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
The InChIKey is GYKHMARSDJTECB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF2N7O3/c24-18-11-15(21-29-30-22(36-21)20(25)26)4-5-16(18)12-33-13-19(28-31-33)14-2-1-3-17(10-14)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-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
N-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide has a molecular weight of 515.91 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[[2-chloro-4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 162722015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).