1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate

C34H32F3N7O6 — CID 151962918

IUPAC1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate
SMILESCCCc1ccc(NC(=O)c2ccc3cc(-c4nnn(COC(=O)N5CCN(C(=O)OCc6ccccc6)CC5)n4)oc3c2)cc1C(F)(F)F
InChIInChI=1S/C34H32F3N7O6/c1-2-6-23-11-12-26(19-27(23)34(35,36)37)38-31(45)25-10-9-24-17-29(50-28(24)18-25)30-39-41-44(40-30)21-49-33(47)43-15-13-42(14-16-43)32(46)48-20-22-7-4-3-5-8-22/h3-5,7-12,17-19H,2,6,13-16,20-21H2,1H3,(H,38,45)
InChIKeyTZASEFCZIWOYKG-UHFFFAOYSA-N
MW691.67 g/mol
LogP6.36
Rot. Bonds9

About 1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate

1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate (PubChem CID 151962918) has the molecular formula C34H32F3N7O6 and a molecular weight of 691.67 g/mol. Its IUPAC name is 1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate
PubChem CID151962918
Molecular FormulaC34H32F3N7O6
Molecular Weight691.67 g/mol
Exact Mass691.24
IUPAC Name1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate
SMILESCCCc1ccc(NC(=O)c2ccc3cc(-c4nnn(COC(=O)N5CCN(C(=O)OCc6ccccc6)CC5)n4)oc3c2)cc1C(F)(F)F
InChIInChI=1S/C34H32F3N7O6/c1-2-6-23-11-12-26(19-27(23)34(35,36)37)38-31(45)25-10-9-24-17-29(50-28(24)18-25)30-39-41-44(40-30)21-49-33(47)43-15-13-42(14-16-43)32(46)48-20-22-7-4-3-5-8-22/h3-5,7-12,17-19H,2,6,13-16,20-21H2,1H3,(H,38,45)
InChIKeyTZASEFCZIWOYKG-UHFFFAOYSA-N
XLogP6.36
TPSA144.92 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.67
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate with MolForge

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Related Compounds

6-N-[4-propyl-3-(trifluoromethyl)phenyl]-1-benzofuran-2,6-dicarboxamide
CID 142578444
benzyl 4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate
CID 67401817
tert-butyl 4-[[4-[(3-iodo-4-methylbenzoyl)amino]-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxylate
CID 46839045
N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[6-(2-oxopropyl)-3-pyridinyl]ethyl]-4-propylbenzamide;molecular hydrogen
CID 165142488
2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzoyl]amino]benzamide
CID 118558238
1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate
CID 142578576
benzyl 4-[5-[[3-(trifluoromethyl)benzoyl]amino]-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 46053261
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[2-(trifluoromethyl)benzoyl]piperazine-1-carboxylate
CID 108569496
benzyl aziridine-1-carboxylate;silane
CID 158496499
4-O-(naphthalen-2-ylmethyl) 1-O-[[4-(trifluoromethyl)phenyl]methyl] piperazine-1,4-dicarboxylate
CID 101044684

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate?
The IUPAC name of 1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate (CID 151962918) is 1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate?
The canonical SMILES for 1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate is CCCc1ccc(NC(=O)c2ccc3cc(-c4nnn(COC(=O)N5CCN(C(=O)OCc6ccccc6)CC5)n4)oc3c2)cc1C(F)(F)F.
What is the InChIKey of 1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate?
The InChIKey is TZASEFCZIWOYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O6/c1-2-6-23-11-12-26(19-27(23)34(35,36)37)38-31(45)25-10-9-24-17-29(50-28(24)18-25)30-39-41-44(40-30)21-49-33(47)43-15-13-42(14-16-43)32(46)48-20-22-7-4-3-5-8-22/h3-5,7-12,17-19H,2,6,13-16,20-21H2,1H3,(H,38,45).
What are the key properties of 1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate?
1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate has a molecular weight of 691.67 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate is sourced from PubChem (CID 151962918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).