2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid

C25H20ClF3N6O3 — CID 67822983

IUPAC2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1c2ccocc-2c(C(F)(F)F)c1-c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C25H20ClF3N6O3/c1-2-3-4-18-30-22(26)21(24(36)37)35(18)11-16-15-9-10-38-12-17(15)20(25(27,28)29)19(16)13-5-7-14(8-6-13)23-31-33-34-32-23/h5-10,12H,2-4,11H2,1H3,(H,36,37)(H,31,32,33,34)
InChIKeyGJMXYYWQDNEQNS-UHFFFAOYSA-N
MW544.92 g/mol
LogP6.19
Rot. Bonds8

About 2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid

2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid (PubChem CID 67822983) has the molecular formula C25H20ClF3N6O3 and a molecular weight of 544.92 g/mol. Its IUPAC name is 2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid
PubChem CID67822983
Molecular FormulaC25H20ClF3N6O3
Molecular Weight544.92 g/mol
Exact Mass544.12
IUPAC Name2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid
SMILESCCCCc1nc(Cl)c(C(=O)O)n1Cc1c2ccocc-2c(C(F)(F)F)c1-c1ccc(-c2nn[nH]n2)cc1
InChIInChI=1S/C25H20ClF3N6O3/c1-2-3-4-18-30-22(26)21(24(36)37)35(18)11-16-15-9-10-38-12-17(15)20(25(27,28)29)19(16)13-5-7-14(8-6-13)23-31-33-34-32-23/h5-10,12H,2-4,11H2,1H3,(H,36,37)(H,31,32,33,34)
InChIKeyGJMXYYWQDNEQNS-UHFFFAOYSA-N
XLogP6.19
TPSA122.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.92
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-[2-bromo-6-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 67944768
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
1-acetyloxyethyl 3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-2-butyl-5-chloroimidazole-4-carboxylate
CID 57064848
3-[[4-[5-(4-acetylphenyl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 167709541
3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-(cyclopropylmethyl)imidazole-4-carboxylic acid
CID 67621563
methyl 2-[[3-[[7-bromo-6-[2-(2H-tetrazol-5-yl)phenyl]cyclopenta[c]pyran-5-yl]methyl]-5-chloro-2-ethylimidazole-4-carbonyl]amino]acetate
CID 67907767
2-butyl-5-chloro-3-[[4-[5-(1-methylpyrrol-3-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 167709539
2-butyl-5-chloro-3-[[4-[5-(3,3-difluoropiperidin-1-yl)-2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 138707473
2-butyl-5-chloro-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 19925908
5-[2-[4-[(2-butyl-4-chloro-5-methylimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole;2-butyl-5-chloro-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 91159630
2-[[2-butyl-5-chloro-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonyl]amino]butanedioic acid
CID 68642037

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid (CID 67822983) is 2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid is CCCCc1nc(Cl)c(C(=O)O)n1Cc1c2ccocc-2c(C(F)(F)F)c1-c1ccc(-c2nn[nH]n2)cc1.
What is the InChIKey of 2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid?
The InChIKey is GJMXYYWQDNEQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N6O3/c1-2-3-4-18-30-22(26)21(24(36)37)35(18)11-16-15-9-10-38-12-17(15)20(25(27,28)29)19(16)13-5-7-14(8-6-13)23-31-33-34-32-23/h5-10,12H,2-4,11H2,1H3,(H,36,37)(H,31,32,33,34).
What are the key properties of 2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid?
2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid has a molecular weight of 544.92 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-chloro-3-[[6-[4-(2H-tetrazol-5-yl)phenyl]-7-(trifluoromethyl)cyclopenta[c]pyran-5-yl]methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 67822983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).