tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate

C29H31F3N6O3 — CID 143493724

About tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate

tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate (PubChem CID 143493724) has the molecular formula C29H31F3N6O3 and a molecular weight of 568.60 g/mol. Its IUPAC name is tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate
• PubChem CID: 143493724
• Molecular Formula: C29H31F3N6O3
• Molecular Weight: 568.60 g/mol
• Exact Mass: 568.24
• IUPAC Name: tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate
• SMILES: CN(C)c1nc(NC(=O)Cc2cnn(-c3ccccc3)c2C(F)(F)F)c(C(=O)OC(C)(C)C)n1C1C=CC=CC=C1
• InChI: InChI=1S/C29H31F3N6O3/c1-28(2,3)41-26(40)23-25(35-27(36(4)5)37(23)20-13-9-6-7-10-14-20)34-22(39)17-19-18-33-38(24(19)29(30,31)32)21-15-11-8-12-16-21/h6-16,18,20H,17H2,1-5H3,(H,34,39)
• InChIKey: SCIMNLANWSICPN-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.60
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate?

The IUPAC name of tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate (CID 143493724) is tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate.

What is the SMILES notation for tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate?

The canonical SMILES for tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate is CN(C)c1nc(NC(=O)Cc2cnn(-c3ccccc3)c2C(F)(F)F)c(C(=O)OC(C)(C)C)n1C1C=CC=CC=C1.

What is the InChIKey of tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate?

The InChIKey is SCIMNLANWSICPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N6O3/c1-28(2,3)41-26(40)23-25(35-27(36(4)5)37(23)20-13-9-6-7-10-14-20)34-22(39)17-19-18-33-38(24(19)29(30,31)32)21-15-11-8-12-16-21/h6-16,18,20H,17H2,1-5H3,(H,34,39).

What are the key properties of tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate?

tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate has a molecular weight of 568.60 g/mol, XLogP of 5.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-cyclohepta-2,4,6-trien-1-yl-2-(dimethylamino)-5-[[2-[1-phenyl-5-(trifluoromethyl)pyrazol-4-yl]acetyl]amino]imidazole-4-carboxylate is sourced from PubChem (CID 143493724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).