2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid

C23H21F3N6O3 — CID 67870129

IUPAC2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(Cc2ccc(OCc3cccc(-c4nn[nH]n4)c3C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C23H21F3N6O3/c1-2-4-18-27-17(20(28-18)22(33)34)11-13-7-9-15(10-8-13)35-12-14-5-3-6-16(19(14)23(24,25)26)21-29-31-32-30-21/h3,5-10H,2,4,11-12H2,1H3,(H,27,28)(H,33,34)(H,29,30,31,32)
InChIKeyOVVVKLUHVNMJEK-UHFFFAOYSA-N
MW486.45 g/mol
LogP4.43
Rot. Bonds9

About 2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid

2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid (PubChem CID 67870129) has the molecular formula C23H21F3N6O3 and a molecular weight of 486.45 g/mol. Its IUPAC name is 2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid
PubChem CID67870129
Molecular FormulaC23H21F3N6O3
Molecular Weight486.45 g/mol
Exact Mass486.16
IUPAC Name2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid
SMILESCCCc1nc(C(=O)O)c(Cc2ccc(OCc3cccc(-c4nn[nH]n4)c3C(F)(F)F)cc2)[nH]1
InChIInChI=1S/C23H21F3N6O3/c1-2-4-18-27-17(20(28-18)22(33)34)11-13-7-9-15(10-8-13)35-12-14-5-3-6-16(19(14)23(24,25)26)21-29-31-32-30-21/h3,5-10H,2,4,11-12H2,1H3,(H,27,28)(H,33,34)(H,29,30,31,32)
InChIKeyOVVVKLUHVNMJEK-UHFFFAOYSA-N
XLogP4.43
TPSA129.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid (CID 67870129) is 2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid is CCCc1nc(C(=O)O)c(Cc2ccc(OCc3cccc(-c4nn[nH]n4)c3C(F)(F)F)cc2)[nH]1.
What is the InChIKey of 2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid?
The InChIKey is OVVVKLUHVNMJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N6O3/c1-2-4-18-27-17(20(28-18)22(33)34)11-13-7-9-15(10-8-13)35-12-14-5-3-6-16(19(14)23(24,25)26)21-29-31-32-30-21/h3,5-10H,2,4,11-12H2,1H3,(H,27,28)(H,33,34)(H,29,30,31,32).
What are the key properties of 2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid?
2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid has a molecular weight of 486.45 g/mol, XLogP of 4.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-5-[[4-[[3-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 67870129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).