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

C26H23F2N7O — CID 67813077

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

1-[1-(2,6-difluorophenyl)butyl]-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one (PubChem CID 67813077) has the molecular formula C26H23F2N7O and a molecular weight of 487.51 g/mol. Its IUPAC name is 1-[1-(2,6-difluorophenyl)butyl]-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one.

Molecular Properties

• Compound Name: 1-[1-(2,6-difluorophenyl)butyl]-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
• PubChem CID: 67813077
• Molecular Formula: C26H23F2N7O
• Molecular Weight: 487.51 g/mol
• Exact Mass: 487.19
• IUPAC Name: 1-[1-(2,6-difluorophenyl)butyl]-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
• SMILES: CCCC(c1c(F)cccc1F)n1ccn(Cc2ccc(-c3cnccc3-c3nn[nH]n3)cc2)c1=O
• InChI: InChI=1S/C26H23F2N7O/c1-2-4-23(24-21(27)5-3-6-22(24)28)35-14-13-34(26(35)36)16-17-7-9-18(10-8-17)20-15-29-12-11-19(20)25-30-32-33-31-25/h3,5-15,23H,2,4,16H2,1H3,(H,30,31,32,33)
• InChIKey: ADJUEBBQEXACPH-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 94.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.51
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[1-(2,6-difluorophenyl)butyl]-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one (CID 67813077) is 1-[1-(2,6-difluorophenyl)butyl]-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one.

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

The canonical SMILES for 1-[1-(2,6-difluorophenyl)butyl]-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one is CCCC(c1c(F)cccc1F)n1ccn(Cc2ccc(-c3cnccc3-c3nn[nH]n3)cc2)c1=O.

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

The InChIKey is ADJUEBBQEXACPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N7O/c1-2-4-23(24-21(27)5-3-6-22(24)28)35-14-13-34(26(35)36)16-17-7-9-18(10-8-17)20-15-29-12-11-19(20)25-30-32-33-31-25/h3,5-15,23H,2,4,16H2,1H3,(H,30,31,32,33).

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

1-[1-(2,6-difluorophenyl)butyl]-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one has a molecular weight of 487.51 g/mol, XLogP of 4.61, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,6-difluorophenyl)butyl]-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one is sourced from PubChem (CID 67813077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).