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

C24H25F3N6O4 — CID 140912938

IUPACN-[[(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
SMILESCn1nc2c(c1C(=O)N1CCOC[C@H]1CNC(=O)c1ccc(-c3noc(C(F)(F)F)n3)cc1)CCCC2
InChIInChI=1S/C24H25F3N6O4/c1-32-19(17-4-2-3-5-18(17)30-32)22(35)33-10-11-36-13-16(33)12-28-21(34)15-8-6-14(7-9-15)20-29-23(37-31-20)24(25,26)27/h6-9,16H,2-5,10-13H2,1H3,(H,28,34)/t16-/m1/s1
InChIKeySJPPTHZDBHZCDR-MRXNPFEDSA-N
MW518.50 g/mol
LogP2.64
Rot. Bonds5

About 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

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 (PubChem CID 140912938) has the molecular formula C24H25F3N6O4 and a molecular weight of 518.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID140912938
Molecular FormulaC24H25F3N6O4
Molecular Weight518.50 g/mol
Exact Mass518.19
IUPAC NameN-[[(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
SMILESCn1nc2c(c1C(=O)N1CCOC[C@H]1CNC(=O)c1ccc(-c3noc(C(F)(F)F)n3)cc1)CCCC2
InChIInChI=1S/C24H25F3N6O4/c1-32-19(17-4-2-3-5-18(17)30-32)22(35)33-10-11-36-13-16(33)12-28-21(34)15-8-6-14(7-9-15)20-29-23(37-31-20)24(25,26)27/h6-9,16H,2-5,10-13H2,1H3,(H,28,34)/t16-/m1/s1
InChIKeySJPPTHZDBHZCDR-MRXNPFEDSA-N
XLogP2.64
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.50
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]morpholin-3-yl]methyl]-4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]benzamide
CID 129307936
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
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
(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-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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1nc2c(c1C(=O)N1CCOC[C@H]1CNC(=O)c1ccc(-c3noc(C(F)(F)F)n3)cc1)CCCC2.
What is the InChIKey of 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?
The InChIKey is SJPPTHZDBHZCDR-MRXNPFEDSA-N. The full InChI is InChI=1S/C24H25F3N6O4/c1-32-19(17-4-2-3-5-18(17)30-32)22(35)33-10-11-36-13-16(33)12-28-21(34)15-8-6-14(7-9-15)20-29-23(37-31-20)24(25,26)27/h6-9,16H,2-5,10-13H2,1H3,(H,28,34)/t16-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 518.50 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140912938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).