[3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate

C35H25Cl2F3N4O4 — CID 147370482

About [3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate

[3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate (PubChem CID 147370482) has the molecular formula C35H25Cl2F3N4O4 and a molecular weight of 693.51 g/mol. Its IUPAC name is [3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate.

Molecular Properties

• Compound Name: [3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
• PubChem CID: 147370482
• Molecular Formula: C35H25Cl2F3N4O4
• Molecular Weight: 693.51 g/mol
• Exact Mass: 692.12
• IUPAC Name: [3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate
• SMILES: Cc1ccc(C(=O)Nc2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1
• InChI: InChI=1S/C35H25Cl2F3N4O4/c1-20-7-8-22(14-24(20)16-31-42-13-11-30(44-31)23-4-3-12-41-18-23)33(46)43-25-10-9-21(27(17-25)35(38,39)40)15-26(45)19-48-34(47)32-28(36)5-2-6-29(32)37/h2-14,17-18H,15-16,19H2,1H3,(H,43,46)
• InChIKey: DIZRKRBUGWSSFN-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 111.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.51
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?

The IUPAC name of [3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate (CID 147370482) is [3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate.

What is the SMILES notation for [3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?

The canonical SMILES for [3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate is Cc1ccc(C(=O)Nc2ccc(CC(=O)COC(=O)c3c(Cl)cccc3Cl)c(C(F)(F)F)c2)cc1Cc1nccc(-c2cccnc2)n1.

What is the InChIKey of [3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?

The InChIKey is DIZRKRBUGWSSFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25Cl2F3N4O4/c1-20-7-8-22(14-24(20)16-31-42-13-11-30(44-31)23-4-3-12-41-18-23)33(46)43-25-10-9-21(27(17-25)35(38,39)40)15-26(45)19-48-34(47)32-28(36)5-2-6-29(32)37/h2-14,17-18H,15-16,19H2,1H3,(H,43,46).

What are the key properties of [3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate?

[3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate has a molecular weight of 693.51 g/mol, XLogP of 7.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoyl]amino]-2-(trifluoromethyl)phenyl]-2-oxopropyl] 2,6-dichlorobenzoate is sourced from PubChem (CID 147370482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).