4-butyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one

C28H29F3N8O — CID 19384055

About 4-butyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one

4-butyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (PubChem CID 19384055) has the molecular formula C28H29F3N8O and a molecular weight of 550.59 g/mol. Its IUPAC name is 4-butyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 19384055
• Molecular Formula: C28H29F3N8O
• Molecular Weight: 550.59 g/mol
• Exact Mass: 550.24
• IUPAC Name: 4-butyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(C(F)(F)F)ccn2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1
• InChI: InChI=1S/C28H29F3N8O/c1-4-5-8-21-17-39(26-24(28(29,30)31)13-14-37(26)18(2)3)27(40)38(21)16-20-12-11-19(15-32-20)22-9-6-7-10-23(22)25-33-35-36-34-25/h6-7,9-15,17-18H,4-5,8,16H2,1-3H3,(H,33,34,35,36)
• InChIKey: ZKMSQMFMVIYWOB-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 99.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.59
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-butyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one (CID 19384055) is 4-butyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one.

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

The canonical SMILES for 4-butyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(C(F)(F)F)ccn2C(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cn1.

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

The InChIKey is ZKMSQMFMVIYWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O/c1-4-5-8-21-17-39(26-24(28(29,30)31)13-14-37(26)18(2)3)27(40)38(21)16-20-12-11-19(15-32-20)22-9-6-7-10-23(22)25-33-35-36-34-25/h6-7,9-15,17-18H,4-5,8,16H2,1-3H3,(H,33,34,35,36).

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

4-butyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one has a molecular weight of 550.59 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butyl-1-[1-propan-2-yl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[5-[2-(2H-tetrazol-5-yl)phenyl]-2-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 19384055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).