4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide

C22H23F3N6O4 — CID 129307734

IUPAC4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide
SMILESCc1nn(C)c(C)c1C(=O)N1CCOC[C@@H]1CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H23F3N6O4/c1-12-17(13(2)30(3)28-12)20(33)31-8-9-34-11-16(31)10-26-19(32)15-6-4-14(5-7-15)18-27-21(35-29-18)22(23,24)25/h4-7,16H,8-11H2,1-3H3,(H,26,32)/t16-/m0/s1
InChIKeyQAWBJOACKUHHNZ-INIZCTEOSA-N
MW492.46 g/mol
LogP2.38
Rot. Bonds5

About 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide

4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide (PubChem CID 129307734) has the molecular formula C22H23F3N6O4 and a molecular weight of 492.46 g/mol. Its IUPAC name is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide
PubChem CID129307734
Molecular FormulaC22H23F3N6O4
Molecular Weight492.46 g/mol
Exact Mass492.17
IUPAC Name4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide
SMILESCc1nn(C)c(C)c1C(=O)N1CCOC[C@@H]1CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1
InChIInChI=1S/C22H23F3N6O4/c1-12-17(13(2)30(3)28-12)20(33)31-8-9-34-11-16(31)10-26-19(32)15-6-4-14(5-7-15)18-27-21(35-29-18)22(23,24)25/h4-7,16H,8-11H2,1-3H3,(H,26,32)/t16-/m0/s1
InChIKeyQAWBJOACKUHHNZ-INIZCTEOSA-N
XLogP2.38
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[(3R)-4-(2-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 140912938
tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate
CID 140891860
N-[[(3R)-4-(1H-pyrazole-5-carbonyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307701
N-[[(3S)-4-(oxane-4-carbonyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307613
(3R)-N-methyl-N-phenyl-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxamide
CID 140912939
N-[[(3S)-4-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307936
N-[[(3S)-4-[(2S)-2-(methoxymethyl)pyrrolidine-1-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307840
N-[[(3S)-4-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 135331727
N-[[(3S)-4-(2-oxa-7-azaspiro[3.5]nonane-7-carbonyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307827
N-[[4-(3-phenylpropanoyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307605
(3R)-3-[[(2-methylpyrazole-3-carbonyl)amino]methyl]-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]morpholine-4-carboxamide
CID 135183980
N-[[(3S)-4-(2-phenoxyacetyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307769

Frequently Asked Questions

What is the IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide?
The IUPAC name of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide (CID 129307734) is 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide?
The canonical SMILES for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide is Cc1nn(C)c(C)c1C(=O)N1CCOC[C@@H]1CNC(=O)c1ccc(-c2noc(C(F)(F)F)n2)cc1.
What is the InChIKey of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide?
The InChIKey is QAWBJOACKUHHNZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H23F3N6O4/c1-12-17(13(2)30(3)28-12)20(33)31-8-9-34-11-16(31)10-26-19(32)15-6-4-14(5-7-15)18-27-21(35-29-18)22(23,24)25/h4-7,16H,8-11H2,1-3H3,(H,26,32)/t16-/m0/s1.
What are the key properties of 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide?
4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide has a molecular weight of 492.46 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]-N-[[(3S)-4-(1,3,5-trimethylpyrazole-4-carbonyl)morpholin-3-yl]methyl]benzamide is sourced from PubChem (CID 129307734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).