tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate

C37H39F3N6O2 — CID 86587215

About tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 86587215) has the molecular formula C37H39F3N6O2 and a molecular weight of 656.75 g/mol. Its IUPAC name is tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate
• PubChem CID: 86587215
• Molecular Formula: C37H39F3N6O2
• Molecular Weight: 656.75 g/mol
• Exact Mass: 656.31
• IUPAC Name: tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)N(Cc1ccc(CN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)C2CCCc3cccnc32)cc1)Cc1ccccn1
• InChI: InChI=1S/C37H39F3N6O2/c1-36(2,3)48-35(47)46(23-29-10-4-5-18-41-29)22-26-14-12-25(13-15-26)21-45(32-11-6-8-27-9-7-19-42-34(27)32)24-33-43-30-17-16-28(37(38,39)40)20-31(30)44-33/h4-5,7,9-10,12-20,32H,6,8,11,21-24H2,1-3H3,(H,43,44)
• InChIKey: JKJXOAKWBROZIN-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 87.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.75
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate (CID 86587215) is tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccc(CN(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)C2CCCc3cccnc32)cc1)Cc1ccccn1.

What is the InChIKey of tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate?

The InChIKey is JKJXOAKWBROZIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N6O2/c1-36(2,3)48-35(47)46(23-29-10-4-5-18-41-29)22-26-14-12-25(13-15-26)21-45(32-11-6-8-27-9-7-19-42-34(27)32)24-33-43-30-17-16-28(37(38,39)40)20-31(30)44-33/h4-5,7,9-10,12-20,32H,6,8,11,21-24H2,1-3H3,(H,43,44).

What are the key properties of tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate?

tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 656.75 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(pyridin-2-ylmethyl)-N-[[4-[[5,6,7,8-tetrahydroquinolin-8-yl-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 86587215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).