tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate

C33H30F3N7O3 — CID 56961508

About tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate

tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate (PubChem CID 56961508) has the molecular formula C33H30F3N7O3 and a molecular weight of 629.64 g/mol. Its IUPAC name is tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate
• PubChem CID: 56961508
• Molecular Formula: C33H30F3N7O3
• Molecular Weight: 629.64 g/mol
• Exact Mass: 629.24
• IUPAC Name: tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate
• SMILES: Cc1cn(-c2cc(NC(=O)c3ccc(C)c(N(C(=O)OC(C)(C)C)c4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C33H30F3N7O3/c1-20-8-9-22(29(44)40-25-14-24(33(34,35)36)15-26(16-25)42-18-21(2)39-19-42)13-28(20)43(31(45)46-32(3,4)5)30-38-12-10-27(41-30)23-7-6-11-37-17-23/h6-19H,1-5H3,(H,40,44)
• InChIKey: TYVWVOZANBGGCP-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 115.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.64
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate?

The IUPAC name of tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate (CID 56961508) is tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate.

What is the SMILES notation for tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate?

The canonical SMILES for tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate is Cc1cn(-c2cc(NC(=O)c3ccc(C)c(N(C(=O)OC(C)(C)C)c4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate?

The InChIKey is TYVWVOZANBGGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O3/c1-20-8-9-22(29(44)40-25-14-24(33(34,35)36)15-26(16-25)42-18-21(2)39-19-42)13-28(20)43(31(45)46-32(3,4)5)30-38-12-10-27(41-30)23-7-6-11-37-17-23/h6-19H,1-5H3,(H,40,44).

What are the key properties of tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate?

tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate has a molecular weight of 629.64 g/mol, XLogP of 7.69, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]carbamoyl]phenyl]-N-(4-pyridin-3-ylpyrimidin-2-yl)carbamate is sourced from PubChem (CID 56961508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).