tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate

C32H32F3N7O6 — CID 146493031

IUPACtert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1
InChIInChI=1S/C32H32F3N7O6/c1-31(2,3)47-30(44)40-12-13-41(25(43)17-42-23-15-19(45-4)10-11-22(23)37-29(42)32(33,34)35)24(16-40)26-38-28(48-39-26)20-14-18-8-6-7-9-21(18)36-27(20)46-5/h6-11,14-15,24H,12-13,16-17H2,1-5H3/t24-/m0/s1
InChIKeyPJFLBSUPGMXRJN-DEOSSOPVSA-N
MW667.65 g/mol
LogP5.49
Rot. Bonds6

About tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate

tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 146493031) has the molecular formula C32H32F3N7O6 and a molecular weight of 667.65 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID146493031
Molecular FormulaC32H32F3N7O6
Molecular Weight667.65 g/mol
Exact Mass667.24
IUPAC Nametert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate
SMILESCOc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1
InChIInChI=1S/C32H32F3N7O6/c1-31(2,3)47-30(44)40-12-13-41(25(43)17-42-23-15-19(45-4)10-11-22(23)37-29(42)32(33,34)35)24(16-40)26-38-28(48-39-26)20-14-18-8-6-7-9-21(18)36-27(20)46-5/h6-11,14-15,24H,12-13,16-17H2,1-5H3/t24-/m0/s1
InChIKeyPJFLBSUPGMXRJN-DEOSSOPVSA-N
XLogP5.49
TPSA137.94 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate with MolForge

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Related Compounds

Stat3-IN-32
CID 155591467
Methyl 2-[4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazin-1-yl]acetate
CID 155591471
(6S)-6-[1-(4,4-difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 134457362
1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 135151630
1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 146449475
1-[2-[5-(2-Methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone
CID 146449477
(3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid
CID 146449548
3-[5-(2-Methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylic acid
CID 146449553
6-[1-(4,4-Difluorocyclohexyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 154948411
(6S)-6-[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-hydroxy-4-methylcyclohexyl)benzimidazol-2-yl]methyl]-1-(3-fluoro-4-methoxyphenyl)piperidin-2-one
CID 155455046
1-O-benzyl 4-O-tert-butyl (2S)-2-(N'-hydroxycarbamimidoyl)piperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2R)-2-isocyanopiperazine-1,4-dicarboxylate;1-O-benzyl 4-O-tert-butyl (2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]piperazine-1,4-dicarboxylate;tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate;2-methoxyquinoline-3-carboxylic acid;1-[(2S)-2-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-(oxolan-3-ylmethyl)piperazin-1-yl]-2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]ethanone;2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetic acid
CID 158704890
Tert-butyl 4-[1-methyl-6-[5-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrazin-2-yl]oxyindole-2-carbonyl]piperazine-1-carboxylate
CID 164936661

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate (CID 146493031) is tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate is COc1ccc2nc(C(F)(F)F)n(CC(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3c3noc(-c4cc5ccccc5nc4OC)n3)c2c1.
What is the InChIKey of tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is PJFLBSUPGMXRJN-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H32F3N7O6/c1-31(2,3)47-30(44)40-12-13-41(25(43)17-42-23-15-19(45-4)10-11-22(23)37-29(42)32(33,34)35)24(16-40)26-38-28(48-39-26)20-14-18-8-6-7-9-21(18)36-27(20)46-5/h6-11,14-15,24H,12-13,16-17H2,1-5H3/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 667.65 g/mol, XLogP of 5.49, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-(2-methoxyquinolin-3-yl)-1,2,4-oxadiazol-3-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 146493031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).