tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

C36H39F3N6O4 — CID 126665717

About tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate

tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (PubChem CID 126665717) has the molecular formula C36H39F3N6O4 and a molecular weight of 676.74 g/mol. Its IUPAC name is tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
• PubChem CID: 126665717
• Molecular Formula: C36H39F3N6O4
• Molecular Weight: 676.74 g/mol
• Exact Mass: 676.30
• IUPAC Name: tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate
• SMILES: CC(=O)Nc1ccc(C(c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)OC(C)(C)C)c3)c2)N(C)C2CC2)cc1
• InChI: InChI=1S/C36H39F3N6O4/c1-22(46)41-26-14-12-24(13-15-26)32(44(5)28-16-17-28)25-9-7-10-27(19-25)42-33(47)30-20-31(36(37,38)39)43-45(30)29-11-6-8-23(18-29)21-40-34(48)49-35(2,3)4/h6-15,18-20,28,32H,16-17,21H2,1-5H3,(H,40,48)(H,41,46)(H,42,47)
• InChIKey: AMKUAPDJDKFLAN-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 117.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.74
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate (CID 126665717) is tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is CC(=O)Nc1ccc(C(c2cccc(NC(=O)c3cc(C(F)(F)F)nn3-c3cccc(CNC(=O)OC(C)(C)C)c3)c2)N(C)C2CC2)cc1.

What is the InChIKey of tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?

The InChIKey is AMKUAPDJDKFLAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N6O4/c1-22(46)41-26-14-12-24(13-15-26)32(44(5)28-16-17-28)25-9-7-10-27(19-25)42-33(47)30-20-31(36(37,38)39)43-45(30)29-11-6-8-23(18-29)21-40-34(48)49-35(2,3)4/h6-15,18-20,28,32H,16-17,21H2,1-5H3,(H,40,48)(H,41,46)(H,42,47).

What are the key properties of tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate?

tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate has a molecular weight of 676.74 g/mol, XLogP of 7.31, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[3-[5-[[3-[(4-acetamidophenyl)-[cyclopropyl(methyl)amino]methyl]phenyl]carbamoyl]-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 126665717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).