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

C23H22F2N8O3 — CID 162722432

IUPACN-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
SMILESCC(c1ccc(-c2nnc(C(F)F)o2)cn1)n1cc(-c2cccc(NC(=O)N3CCOCC3)c2)nn1
InChIInChI=1S/C23H22F2N8O3/c1-14(18-6-5-16(12-26-18)21-29-30-22(36-21)20(24)25)33-13-19(28-31-33)15-3-2-4-17(11-15)27-23(34)32-7-9-35-10-8-32/h2-6,11-14,20H,7-10H2,1H3,(H,27,34)
InChIKeyXYBHUXATKQUHGA-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.80
Rot. Bonds6

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

N-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide (PubChem CID 162722432) has the molecular formula C23H22F2N8O3 and a molecular weight of 496.48 g/mol. Its IUPAC name is N-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
PubChem CID162722432
Molecular FormulaC23H22F2N8O3
Molecular Weight496.48 g/mol
Exact Mass496.18
IUPAC NameN-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
SMILESCC(c1ccc(-c2nnc(C(F)F)o2)cn1)n1cc(-c2cccc(NC(=O)N3CCOCC3)c2)nn1
InChIInChI=1S/C23H22F2N8O3/c1-14(18-6-5-16(12-26-18)21-29-30-22(36-21)20(24)25)33-13-19(28-31-33)15-3-2-4-17(11-15)27-23(34)32-7-9-35-10-8-32/h2-6,11-14,20H,7-10H2,1H3,(H,27,34)
InChIKeyXYBHUXATKQUHGA-UHFFFAOYSA-N
XLogP3.80
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-{2-[2-(pyridin-4-yl)ethyl]pyridin-3-yl}-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 23644858
4-[5-[5-(hydroxymethyl)-1,3,4-oxadiazol-2-yl]-3-methylpyridin-2-yl]-N-[3-methyl-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71042810
US10464911, Example 71
CID 126507175
US10464911, Example 76
CID 126508375
US10464911, Example 67
CID 126508989
5-[1-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluoro-2-pyridinyl]methyl]triazol-4-yl]pyridin-2-amine
CID 162721876
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]phenyl]morpholine-4-carboxamide
CID 162721909
7-[1-[[5-[5-(Difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]methyl]triazol-4-yl]spiro[1,4-dihydroquinoxaline-3,4'-piperidine]-2-one
CID 162721915
N-[3-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]imidazol-4-yl]phenyl]morpholine-4-carboxamide
CID 162721934
5-(1-((5-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)pyridin-2-amine
CID 162721935
7'-(1-((5-(5-(difluoromethyl)-1,3,4-oxadiazol-2-yl)pyridin-2-yl)methyl)-1H-1,2,3-triazol-4-yl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one
CID 162721955
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

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
The IUPAC name of N-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide (CID 162722432) is N-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
The canonical SMILES for N-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide is CC(c1ccc(-c2nnc(C(F)F)o2)cn1)n1cc(-c2cccc(NC(=O)N3CCOCC3)c2)nn1.
What is the InChIKey of N-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
The InChIKey is XYBHUXATKQUHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N8O3/c1-14(18-6-5-16(12-26-18)21-29-30-22(36-21)20(24)25)33-13-19(28-31-33)15-3-2-4-17(11-15)27-23(34)32-7-9-35-10-8-32/h2-6,11-14,20H,7-10H2,1H3,(H,27,34).
What are the key properties of N-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide?
N-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide has a molecular weight of 496.48 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[1-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-pyridinyl]ethyl]triazol-4-yl]phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 162722432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).