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

C21H21F3N6O4 — CID 135331727

IUPACN-[[(3S)-4-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCc1cc(CC(=O)N2CCOC[C@@H]2CNC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)n[nH]1
InChIInChI=1S/C21H21F3N6O4/c1-12-8-15(28-27-12)9-17(31)30-6-7-33-11-16(30)10-25-19(32)14-4-2-13(3-5-14)18-26-20(34-29-18)21(22,23)24/h2-5,8,16H,6-7,9-11H2,1H3,(H,25,32)(H,27,28)/t16-/m0/s1
InChIKeyMHUIECJFCLPCPQ-INIZCTEOSA-N
MW478.43 g/mol
LogP1.99
Rot. Bonds6

About 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

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 (PubChem CID 135331727) has the molecular formula C21H21F3N6O4 and a molecular weight of 478.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(3S)-4-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
PubChem CID135331727
Molecular FormulaC21H21F3N6O4
Molecular Weight478.43 g/mol
Exact Mass478.16
IUPAC NameN-[[(3S)-4-[2-(5-methyl-1H-pyrazol-3-yl)acetyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
SMILESCc1cc(CC(=O)N2CCOC[C@@H]2CNC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)n[nH]1
InChIInChI=1S/C21H21F3N6O4/c1-12-8-15(28-27-12)9-17(31)30-6-7-33-11-16(30)10-25-19(32)14-4-2-13(3-5-14)18-26-20(34-29-18)21(22,23)24/h2-5,8,16H,6-7,9-11H2,1H3,(H,25,32)(H,27,28)/t16-/m0/s1
InChIKeyMHUIECJFCLPCPQ-INIZCTEOSA-N
XLogP1.99
TPSA126.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.43
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[[(3S)-4-(2-phenoxyacetyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307769
tert-butyl (3R)-3-[[[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzoyl]amino]methyl]morpholine-4-carboxylate
CID 140891860
N-[[4-(3-phenylpropanoyl)morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307605
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
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
(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
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
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-[[(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
N-[[(3S)-morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307656

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CC(=O)N2CCOC[C@@H]2CNC(=O)c2ccc(-c3noc(C(F)(F)F)n3)cc2)n[nH]1.
What is the InChIKey of 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?
The InChIKey is MHUIECJFCLPCPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21F3N6O4/c1-12-8-15(28-27-12)9-17(31)30-6-7-33-11-16(30)10-25-19(32)14-4-2-13(3-5-14)18-26-20(34-29-18)21(22,23)24/h2-5,8,16H,6-7,9-11H2,1H3,(H,25,32)(H,27,28)/t16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 478.43 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135331727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).