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

C28H24F3N7O2 — CID 54481137

IUPAC4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
SMILESCCCCc1cn(-c2ccccc2C(=O)C(F)(F)F)c(=O)n1Cc1ccc(-c2cnccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H24F3N7O2/c1-2-3-6-20-17-38(24-8-5-4-7-22(24)25(39)28(29,30)31)27(40)37(20)16-18-9-11-19(12-10-18)23-15-32-14-13-21(23)26-33-35-36-34-26/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,33,34,35,36)
InChIKeyXPBGWXDZENTXDH-UHFFFAOYSA-N
MW547.54 g/mol
LogP5.02
Rot. Bonds9

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

4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one (PubChem CID 54481137) has the molecular formula C28H24F3N7O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is 4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
PubChem CID54481137
Molecular FormulaC28H24F3N7O2
Molecular Weight547.54 g/mol
Exact Mass547.19
IUPAC Name4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
SMILESCCCCc1cn(-c2ccccc2C(=O)C(F)(F)F)c(=O)n1Cc1ccc(-c2cnccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C28H24F3N7O2/c1-2-3-6-20-17-38(24-8-5-4-7-22(24)25(39)28(29,30)31)27(40)37(20)16-18-9-11-19(12-10-18)23-15-32-14-13-21(23)26-33-35-36-34-26/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,33,34,35,36)
InChIKeyXPBGWXDZENTXDH-UHFFFAOYSA-N
XLogP5.02
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one?
The IUPAC name of 4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one (CID 54481137) is 4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one.
What is the SMILES notation for 4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one is CCCCc1cn(-c2ccccc2C(=O)C(F)(F)F)c(=O)n1Cc1ccc(-c2cnccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one?
The InChIKey is XPBGWXDZENTXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2/c1-2-3-6-20-17-38(24-8-5-4-7-22(24)25(39)28(29,30)31)27(40)37(20)16-18-9-11-19(12-10-18)23-15-32-14-13-21(23)26-33-35-36-34-26/h4-5,7-15,17H,2-3,6,16H2,1H3,(H,33,34,35,36).
What are the key properties of 4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one?
4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one has a molecular weight of 547.54 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one is sourced from PubChem (CID 54481137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).