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

C25H29FN6O — CID 67910354

IUPAC1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one
SMILESCCCCC1=C(CF)N(C(=O)CC)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H29FN6O/c1-3-5-10-22-23(15-26)32(24(33)4-2)17-31(22)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-27-29-30-28-25/h6-9,11-14H,3-5,10,15-17H2,1-2H3,(H,27,28,29,30)
InChIKeyQHJMMKSADIFJCD-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.92
Rot. Bonds9

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

1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one (PubChem CID 67910354) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one
PubChem CID67910354
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one
SMILESCCCCC1=C(CF)N(C(=O)CC)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C25H29FN6O/c1-3-5-10-22-23(15-26)32(24(33)4-2)17-31(22)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-27-29-30-28-25/h6-9,11-14H,3-5,10,15-17H2,1-2H3,(H,27,28,29,30)
InChIKeyQHJMMKSADIFJCD-UHFFFAOYSA-N
XLogP4.92
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-butyl-5-(difluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]-cyclohexylmethanone
CID 67870087
5-[2-[4-[[5-butyl-3-tert-butyl-4-(dimethoxymethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67871181
1-propanoyl-4-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741156
1-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]propan-1-one
CID 19903775
potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
6-butyl-4-oxo-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyridine-3-carboxylic acid
CID 67791580
4-[5-butyl-2-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]cyclohexane-1-carboxylic acid
CID 10458083
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-4-yl]methanol
CID 3961
[5-butyl-4-chloro-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-yl]methanol
CID 70684421
4-butyl-5-fluoro-1-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741229

Frequently Asked Questions

What is the IUPAC name of 1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one?
The IUPAC name of 1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one (CID 67910354) is 1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one?
The canonical SMILES for 1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one is CCCCC1=C(CF)N(C(=O)CC)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one?
The InChIKey is QHJMMKSADIFJCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-3-5-10-22-23(15-26)32(24(33)4-2)17-31(22)16-18-11-13-19(14-12-18)20-8-6-7-9-21(20)25-27-29-30-28-25/h6-9,11-14H,3-5,10,15-17H2,1-2H3,(H,27,28,29,30).
What are the key properties of 1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one?
1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one has a molecular weight of 448.55 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-butyl-5-(fluoromethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazol-1-yl]propan-1-one is sourced from PubChem (CID 67910354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).