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

C32H33F3N8O5 — CID 146492769

IUPACtert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-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]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1
InChIInChI=1S/C32H33F3N8O5/c1-31(2,3)48-30(45)41-12-13-42(25(44)17-43-23-15-19(46-4)10-11-22(23)37-29(43)32(33,34)35)24(16-41)27-38-26(39-40-27)20-14-18-8-6-7-9-21(18)36-28(20)47-5/h6-11,14-15,24H,12-13,16-17H2,1-5H3,(H,38,39,40)/t24-/m0/s1
InChIKeyJHAHGCJBMHMGGE-DEOSSOPVSA-N
MW666.66 g/mol
LogP5.23
Rot. Bonds6

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

tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate (PubChem CID 146492769) has the molecular formula C32H33F3N8O5 and a molecular weight of 666.66 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate
PubChem CID146492769
Molecular FormulaC32H33F3N8O5
Molecular Weight666.66 g/mol
Exact Mass666.25
IUPAC Nametert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-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]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1
InChIInChI=1S/C32H33F3N8O5/c1-31(2,3)48-30(45)41-12-13-42(25(44)17-43-23-15-19(46-4)10-11-22(23)37-29(43)32(33,34)35)24(16-41)27-38-26(39-40-27)20-14-18-8-6-7-9-21(18)36-28(20)47-5/h6-11,14-15,24H,12-13,16-17H2,1-5H3,(H,38,39,40)/t24-/m0/s1
InChIKeyJHAHGCJBMHMGGE-DEOSSOPVSA-N
XLogP5.23
TPSA140.59 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.66
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate (CID 146492769) is tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-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]3c3nc(-c4cc5ccccc5nc4OC)n[nH]3)c2c1.
What is the InChIKey of tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?
The InChIKey is JHAHGCJBMHMGGE-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H33F3N8O5/c1-31(2,3)48-30(45)41-12-13-42(25(44)17-43-23-15-19(46-4)10-11-22(23)37-29(43)32(33,34)35)24(16-41)27-38-26(39-40-27)20-14-18-8-6-7-9-21(18)36-28(20)47-5/h6-11,14-15,24H,12-13,16-17H2,1-5H3,(H,38,39,40)/t24-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate?
tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate has a molecular weight of 666.66 g/mol, XLogP of 5.23, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-(2-methoxyquinolin-3-yl)-1H-1,2,4-triazol-5-yl]-4-[2-[6-methoxy-2-(trifluoromethyl)benzimidazol-1-yl]acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 146492769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).