4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

C27H27F3N8O — CID 19383410

About 4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one

4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (PubChem CID 19383410) has the molecular formula C27H27F3N8O and a molecular weight of 536.56 g/mol. Its IUPAC name is 4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• PubChem CID: 19383410
• Molecular Formula: C27H27F3N8O
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.23
• IUPAC Name: 4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one
• SMILES: CCCCc1cn(-c2c(C(F)(F)F)ccn2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1
• InChI: InChI=1S/C27H27F3N8O/c1-3-5-8-19-17-38(25-22(27(28,29)30)13-14-36(25)4-2)26(39)37(19)16-18-11-12-23(31-15-18)20-9-6-7-10-21(20)24-32-34-35-33-24/h6-7,9-15,17H,3-5,8,16H2,1-2H3,(H,32,33,34,35)
• InChIKey: BXERBIRAJXPFNR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 99.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The IUPAC name of 4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one (CID 19383410) is 4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one.

What is the SMILES notation for 4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The canonical SMILES for 4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is CCCCc1cn(-c2c(C(F)(F)F)ccn2CC)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)nc1.

What is the InChIKey of 4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

The InChIKey is BXERBIRAJXPFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N8O/c1-3-5-8-19-17-38(25-22(27(28,29)30)13-14-36(25)4-2)26(39)37(19)16-18-11-12-23(31-15-18)20-9-6-7-10-21(20)24-32-34-35-33-24/h6-7,9-15,17H,3-5,8,16H2,1-2H3,(H,32,33,34,35).

What are the key properties of 4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one?

4-butyl-1-[1-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one has a molecular weight of 536.56 g/mol, XLogP of 5.11, 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-ethyl-3-(trifluoromethyl)pyrrol-2-yl]-3-[[6-[2-(2H-tetrazol-5-yl)phenyl]-3-pyridinyl]methyl]imidazol-2-one is sourced from PubChem (CID 19383410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).