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

C27H22F3N7O2 — CID 54385612

IUPAC4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
SMILESCCCc1cn(-c2ccccc2C(=O)C(F)(F)F)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H22F3N7O2/c1-2-6-19-16-37(22-9-4-3-7-21(22)24(38)27(28,29)30)26(39)36(19)15-17-10-12-18(13-11-17)20-8-5-14-31-23(20)25-32-34-35-33-25/h3-5,7-14,16H,2,6,15H2,1H3,(H,32,33,34,35)
InChIKeyVDALKAWZRBZXBM-UHFFFAOYSA-N
MW533.51 g/mol
LogP4.63
Rot. Bonds8

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

4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one (PubChem CID 54385612) has the molecular formula C27H22F3N7O2 and a molecular weight of 533.51 g/mol. Its IUPAC name is 4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one.

Molecular Properties

Compound Name4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
PubChem CID54385612
Molecular FormulaC27H22F3N7O2
Molecular Weight533.51 g/mol
Exact Mass533.18
IUPAC Name4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one
SMILESCCCc1cn(-c2ccccc2C(=O)C(F)(F)F)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H22F3N7O2/c1-2-6-19-16-37(22-9-4-3-7-21(22)24(38)27(28,29)30)26(39)36(19)15-17-10-12-18(13-11-17)20-8-5-14-31-23(20)25-32-34-35-33-25/h3-5,7-14,16H,2,6,15H2,1H3,(H,32,33,34,35)
InChIKeyVDALKAWZRBZXBM-UHFFFAOYSA-N
XLogP4.63
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.51
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid
CID 67811955
3-methoxy-2-[2-oxo-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid
CID 54388861
2-[4-butyl-2-oxo-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-1-yl]-3-methylbenzoic acid
CID 54483352
1-phenyl-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384820
4-butyl-1-(2-ethyl-6-propylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54528619
3-methyl-2-[2-oxo-4-propyl-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-1-yl]benzoic acid
CID 54387638
1-(2-methoxyphenyl)-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 22566861
4-butyl-1-(2-ethyl-6-methylphenyl)-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54263380
1-(2-ethylphenyl)-4-propyl-3-[[4-[4-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54351824
4-butyl-1-(2-propan-2-ylphenyl)-3-[[4-[3-(2H-tetrazol-5-yl)-2-pyridinyl]phenyl]methyl]imidazol-2-one
CID 54246670
4-pentyl-1-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384899
4-butyl-1-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]imidazol-2-one
CID 18384626

Frequently Asked Questions

What is the IUPAC name of 4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one?
The IUPAC name of 4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one (CID 54385612) is 4-propyl-3-[[4-[2-(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-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one?
The canonical SMILES for 4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one is CCCc1cn(-c2ccccc2C(=O)C(F)(F)F)c(=O)n1Cc1ccc(-c2cccnc2-c2nn[nH]n2)cc1.
What is the InChIKey of 4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one?
The InChIKey is VDALKAWZRBZXBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O2/c1-2-6-19-16-37(22-9-4-3-7-21(22)24(38)27(28,29)30)26(39)36(19)15-17-10-12-18(13-11-17)20-8-5-14-31-23(20)25-32-34-35-33-25/h3-5,7-14,16H,2,6,15H2,1H3,(H,32,33,34,35).
What are the key properties of 4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one?
4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one has a molecular weight of 533.51 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)-3-pyridinyl]phenyl]methyl]-1-[2-(2,2,2-trifluoroacetyl)phenyl]imidazol-2-one is sourced from PubChem (CID 54385612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).