5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

C30H33FN6 — CID 67870742

IUPAC5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC(C)CCC1=C(F)N(CCc2ccccc2)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H33FN6/c1-22(2)12-17-28-29(31)36(19-18-23-8-4-3-5-9-23)21-37(28)20-24-13-15-25(16-14-24)26-10-6-7-11-27(26)30-32-34-35-33-30/h3-11,13-16,22H,12,17-21H2,1-2H3,(H,32,33,34,35)
InChIKeySDNMWEYUGTXDOA-UHFFFAOYSA-N
MW496.63 g/mol
LogP6.43
Rot. Bonds10

About 5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole

5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (PubChem CID 67870742) has the molecular formula C30H33FN6 and a molecular weight of 496.63 g/mol. Its IUPAC name is 5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.

Molecular Properties

Compound Name5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
PubChem CID67870742
Molecular FormulaC30H33FN6
Molecular Weight496.63 g/mol
Exact Mass496.28
IUPAC Name5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
SMILESCC(C)CCC1=C(F)N(CCc2ccccc2)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C30H33FN6/c1-22(2)12-17-28-29(31)36(19-18-23-8-4-3-5-9-23)21-37(28)20-24-13-15-25(16-14-24)26-10-6-7-11-27(26)30-32-34-35-33-30/h3-11,13-16,22H,12,17-21H2,1-2H3,(H,32,33,34,35)
InChIKeySDNMWEYUGTXDOA-UHFFFAOYSA-N
XLogP6.43
TPSA60.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-[[4-(dimethoxymethyl)-3-ethyl-5-(3-methylbutyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67910520
5-chloro-4-(3-methylbutyl)-1-(2-phenylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740813
3-(cyclohexanecarbonyl)-5-(3-methylbutyl)-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2H-imidazole-4-carboxylic acid
CID 67910345
8-(2,2-dimethylpropyl)-1-(2-methylpropyl)-3-(2-phenylethyl)-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2,6-dihydropurine
CID 67911448
5-(fluoromethyl)-1,4-bis(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741437
4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741319
5-chloro-4-(3-methylbutyl)-1-(2-methylpropyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741199
5-(fluoromethyl)-4-(3-methylbutyl)-1-propan-2-yl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19741266
1-ethyl-5-(fluoromethyl)-4-(3-methylbutyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazol-2-one
CID 19740066
5-[2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-propyl-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole
CID 67870599
1,3-bis(2-phenylethyl)-8-propan-2-yl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 67911784
4-(3-methylbutyl)-1-(2-phenylacetyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-(trifluoromethyl)imidazol-2-one
CID 19740173

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The IUPAC name of 5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole (CID 67870742) is 5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole.
What is the SMILES notation for 5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The canonical SMILES for 5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is CC(C)CCC1=C(F)N(CCc2ccccc2)CN1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
The InChIKey is SDNMWEYUGTXDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6/c1-22(2)12-17-28-29(31)36(19-18-23-8-4-3-5-9-23)21-37(28)20-24-13-15-25(16-14-24)26-10-6-7-11-27(26)30-32-34-35-33-30/h3-11,13-16,22H,12,17-21H2,1-2H3,(H,32,33,34,35).
What are the key properties of 5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole?
5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole has a molecular weight of 496.63 g/mol, XLogP of 6.43, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[4-fluoro-5-(3-methylbutyl)-3-(2-phenylethyl)-2H-imidazol-1-yl]methyl]phenyl]phenyl]-2H-tetrazole is sourced from PubChem (CID 67870742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).