4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one

C31H29F3N6O2 — CID 19740173

About 4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one

4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one (PubChem CID 19740173) has the molecular formula C31H29F3N6O2 and a molecular weight of 574.61 g/mol. Its IUPAC name is 4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one.

Molecular Properties

• Compound Name: 4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one
• PubChem CID: 19740173
• Molecular Formula: C31H29F3N6O2
• Molecular Weight: 574.61 g/mol
• Exact Mass: 574.23
• IUPAC Name: 4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one
• SMILES: CC(C)CCc1c(C(F)(F)F)n(C(=O)Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
• InChI: InChI=1S/C31H29F3N6O2/c1-20(2)12-17-26-28(31(32,33)34)40(27(41)18-21-8-4-3-5-9-21)30(42)39(26)19-22-13-15-23(16-14-22)24-10-6-7-11-25(24)29-35-37-38-36-29/h3-11,13-16,20H,12,17-19H2,1-2H3,(H,35,36,37,38)
• InChIKey: JTLAYQHEZNDGGK-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.61
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one?

The IUPAC name of 4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one (CID 19740173) is 4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one.

What is the SMILES notation for 4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one?

The canonical SMILES for 4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one is CC(C)CCc1c(C(F)(F)F)n(C(=O)Cc2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.

What is the InChIKey of 4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one?

The InChIKey is JTLAYQHEZNDGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F3N6O2/c1-20(2)12-17-26-28(31(32,33)34)40(27(41)18-21-8-4-3-5-9-21)30(42)39(26)19-22-13-15-23(16-14-22)24-10-6-7-11-25(24)29-35-37-38-36-29/h3-11,13-16,20H,12,17-19H2,1-2H3,(H,35,36,37,38).

What are the key properties of 4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one?

4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one has a molecular weight of 574.61 g/mol, XLogP of 6.04, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one is sourced from PubChem (CID 19740173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).