2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid

C27H22F3N7O3 — CID 18332884

IUPAC2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid
SMILESCCCc1nc(-n2ccc(C(=O)C(F)(F)F)c2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H22F3N7O3/c1-2-5-21-31-25(36-13-12-18(15-36)23(38)27(28,29)30)22(26(39)40)37(21)14-16-8-10-17(11-9-16)19-6-3-4-7-20(19)24-32-34-35-33-24/h3-4,6-13,15H,2,5,14H2,1H3,(H,39,40)(H,32,33,34,35)
InChIKeyPTGPXZHJOCWFAX-UHFFFAOYSA-N
MW549.51 g/mol
LogP4.96
Rot. Bonds9

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

2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid (PubChem CID 18332884) has the molecular formula C27H22F3N7O3 and a molecular weight of 549.51 g/mol. Its IUPAC name is 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid
PubChem CID18332884
Molecular FormulaC27H22F3N7O3
Molecular Weight549.51 g/mol
Exact Mass549.17
IUPAC Name2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid
SMILESCCCc1nc(-n2ccc(C(=O)C(F)(F)F)c2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIInChI=1S/C27H22F3N7O3/c1-2-5-21-31-25(36-13-12-18(15-36)23(38)27(28,29)30)22(26(39)40)37(21)14-16-8-10-17(11-9-16)19-6-3-4-7-20(19)24-32-34-35-33-24/h3-4,6-13,15H,2,5,14H2,1H3,(H,39,40)(H,32,33,34,35)
InChIKeyPTGPXZHJOCWFAX-UHFFFAOYSA-N
XLogP4.96
TPSA131.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

potassium 2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19742967
potassium;2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid;hydride
CID 173358745
5-chloro-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 171905204
5-[2-[(4-methoxyphenyl)methoxy]propan-2-yl]-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 171379250
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 10834137
ethyl 5-(1-hydroxyethyl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 10790138
tert-butyl 6-[[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[2-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carbonyl]amino]hexanoate
CID 19106931
5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]-2-propylimidazole-4-carboxylic acid
CID 67593224
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-4-one
CID 19087824
2,2-dimethylpropanoyloxymethyl 5-ethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 19026348
(3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 91168106
(3-hydroxy-2-oxobutyl) 5-(2-hydroxypropan-2-yl)-2-propyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 123412137

Frequently Asked Questions

What is the IUPAC name of 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid?
The IUPAC name of 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid (CID 18332884) is 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid is CCCc1nc(-n2ccc(C(=O)C(F)(F)F)c2)c(C(=O)O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1.
What is the InChIKey of 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid?
The InChIKey is PTGPXZHJOCWFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N7O3/c1-2-5-21-31-25(36-13-12-18(15-36)23(38)27(28,29)30)22(26(39)40)37(21)14-16-8-10-17(11-9-16)19-6-3-4-7-20(19)24-32-34-35-33-24/h3-4,6-13,15H,2,5,14H2,1H3,(H,39,40)(H,32,33,34,35).
What are the key properties of 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid?
2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid has a molecular weight of 549.51 g/mol, XLogP of 4.96, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-5-[3-(2,2,2-trifluoroacetyl)pyrrol-1-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 18332884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).