methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate

C25H22F3N7O2 — CID 54557698

About methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate

methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate (PubChem CID 54557698) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate
• PubChem CID: 54557698
• Molecular Formula: C25H22F3N7O2
• Molecular Weight: 509.49 g/mol
• Exact Mass: 509.18
• IUPAC Name: methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate
• SMILES: COC(=O)C(Nc1nc(C(F)(F)F)nc2c1CCCC2)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C25H22F3N7O2/c1-37-23(36)20(30-21-18-8-4-5-9-19(18)29-24(31-21)25(26,27)28)15-12-10-14(11-13-15)16-6-2-3-7-17(16)22-32-34-35-33-22/h2-3,6-7,10-13,20H,4-5,8-9H2,1H3,(H,29,30,31)(H,32,33,34,35)
• InChIKey: ZOHWUKVEQYHSBN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.49
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate?

The IUPAC name of methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate (CID 54557698) is methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate.

What is the SMILES notation for methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate?

The canonical SMILES for methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate is COC(=O)C(Nc1nc(C(F)(F)F)nc2c1CCCC2)c1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate?

The InChIKey is ZOHWUKVEQYHSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c1-37-23(36)20(30-21-18-8-4-5-9-19(18)29-24(31-21)25(26,27)28)15-12-10-14(11-13-15)16-6-2-3-7-17(16)22-32-34-35-33-22/h2-3,6-7,10-13,20H,4-5,8-9H2,1H3,(H,29,30,31)(H,32,33,34,35).

What are the key properties of methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate?

methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate has a molecular weight of 509.49 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]-2-[[2-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-4-yl]amino]acetate is sourced from PubChem (CID 54557698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).