tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate

C35H42F3N5O7 — CID 168825540

About tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate

tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate (PubChem CID 168825540) has the molecular formula C35H42F3N5O7 and a molecular weight of 701.74 g/mol. Its IUPAC name is tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate
• PubChem CID: 168825540
• Molecular Formula: C35H42F3N5O7
• Molecular Weight: 701.74 g/mol
• Exact Mass: 701.30
• IUPAC Name: tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate
• SMILES: Cn1cnc2c(-c3ccc(OC(F)(F)F)cc3)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cc3cnn(C(=O)OC(C)(C)C)c3)c21
• InChI: InChI=1S/C35H42F3N5O7/c1-32(2,3)48-29(44)42(30(45)49-33(4,5)6)19-23-16-25(22-11-13-24(14-12-22)47-35(36,37)38)27-28(41(10)20-39-27)26(23)15-21-17-40-43(18-21)31(46)50-34(7,8)9/h11-14,16-18,20H,15,19H2,1-10H3
• InChIKey: ZJWGFVRCMVRSOL-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 127.01 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.74
LogP ≤ 5	8.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate?

The IUPAC name of tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate (CID 168825540) is tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate?

The canonical SMILES for tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate is Cn1cnc2c(-c3ccc(OC(F)(F)F)cc3)cc(CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)c(Cc3cnn(C(=O)OC(C)(C)C)c3)c21.

What is the InChIKey of tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate?

The InChIKey is ZJWGFVRCMVRSOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N5O7/c1-32(2,3)48-29(44)42(30(45)49-33(4,5)6)19-23-16-25(22-11-13-24(14-12-22)47-35(36,37)38)27-28(41(10)20-39-27)26(23)15-21-17-40-43(18-21)31(46)50-34(7,8)9/h11-14,16-18,20H,15,19H2,1-10H3.

What are the key properties of tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate?

tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate has a molecular weight of 701.74 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[5-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-methyl-7-[4-(trifluoromethoxy)phenyl]benzimidazol-4-yl]methyl]pyrazole-1-carboxylate is sourced from PubChem (CID 168825540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).