2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

C31H27F3N4O5 — CID 69418163

About 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (PubChem CID 69418163) has the molecular formula C31H27F3N4O5 and a molecular weight of 592.57 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

Molecular Properties

• Compound Name: 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• PubChem CID: 69418163
• Molecular Formula: C31H27F3N4O5
• Molecular Weight: 592.57 g/mol
• Exact Mass: 592.19
• IUPAC Name: 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
• SMILES: Cc1cc(C)nc(OC(C(=O)O)C2(c3ccccc3)NCC(=O)N(Cc3ccc(OC(F)(F)F)cc3)c3ccccc32)n1
• InChI: InChI=1S/C31H27F3N4O5/c1-19-16-20(2)37-29(36-19)42-27(28(40)41)30(22-8-4-3-5-9-22)24-10-6-7-11-25(24)38(26(39)17-35-30)18-21-12-14-23(15-13-21)43-31(32,33)34/h3-16,27,35H,17-18H2,1-2H3,(H,40,41)
• InChIKey: MHHROYOBQSBUEV-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.57
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid (CID 69418163) is 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid.

What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is Cc1cc(C)nc(OC(C(=O)O)C2(c3ccccc3)NCC(=O)N(Cc3ccc(OC(F)(F)F)cc3)c3ccccc32)n1.

What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

The InChIKey is MHHROYOBQSBUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N4O5/c1-19-16-20(2)37-29(36-19)42-27(28(40)41)30(22-8-4-3-5-9-22)24-10-6-7-11-25(24)38(26(39)17-35-30)18-21-12-14-23(15-13-21)43-31(32,33)34/h3-16,27,35H,17-18H2,1-2H3,(H,40,41).

What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid?

2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid has a molecular weight of 592.57 g/mol, XLogP of 4.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[2-oxo-5-phenyl-1-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid is sourced from PubChem (CID 69418163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).