2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid

C27H22F3N5O5S — CID 90424563

IUPAC2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)cn1C1=CC=C(c2ccccc2)CC1(n1nncc1-c1ccc(OC(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C27H22F3N5O5S/c1-17-32-22(25(36)37)16-34(17)24-13-10-20(18-6-4-3-5-7-18)14-26(24,41(2,38)39)35-23(15-31-33-35)19-8-11-21(12-9-19)40-27(28,29)30/h3-13,15-16H,14H2,1-2H3,(H,36,37)
InChIKeyFNUMBBZJCKSRCR-UHFFFAOYSA-N
MW585.56 g/mol
LogP4.77
Rot. Bonds7

About 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid

2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid (PubChem CID 90424563) has the molecular formula C27H22F3N5O5S and a molecular weight of 585.56 g/mol. Its IUPAC name is 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid
PubChem CID90424563
Molecular FormulaC27H22F3N5O5S
Molecular Weight585.56 g/mol
Exact Mass585.13
IUPAC Name2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid
SMILESCc1nc(C(=O)O)cn1C1=CC=C(c2ccccc2)CC1(n1nncc1-c1ccc(OC(F)(F)F)cc1)S(C)(=O)=O
InChIInChI=1S/C27H22F3N5O5S/c1-17-32-22(25(36)37)16-34(17)24-13-10-20(18-6-4-3-5-7-18)14-26(24,41(2,38)39)35-23(15-31-33-35)19-8-11-21(12-9-19)40-27(28,29)30/h3-13,15-16H,14H2,1-2H3,(H,36,37)
InChIKeyFNUMBBZJCKSRCR-UHFFFAOYSA-N
XLogP4.77
TPSA129.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.56
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]-5-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 90424218
2-(2,6-dichlorophenyl)-1-(6-methyl-6-methylsulfonyl-4-phenylcyclohexa-1,3-dien-1-yl)-N-(2,2,2-trifluoroethyl)imidazole-4-carboxamide
CID 174688675
[4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 122616816
[4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 122627760
(4-phenylphenyl) 4-(trifluoromethoxy)benzoate
CID 7926515
1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 122616936
5-(4-methoxyphenyl)-1-[5-(3-methylsulfonylphenyl)-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]triazole
CID 90447108
4-bromo-2-[[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]methyl]benzoic acid
CID 174857467
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 4-(trifluoromethoxy)benzoate
CID 7373550
2-methyl-5-phenylpyridine;2-methyl-5-[4-(trifluoromethoxy)phenyl]pyridine
CID 158386173
3-isocyano-3-methyl-1-[1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]pyrazol-3-yl]butan-1-one
CID 148579770
5-amino-6-[4-(trifluoromethoxy)phenyl]pyrazine-2-carboxylic acid
CID 151499726

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid?
The IUPAC name of 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid (CID 90424563) is 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid is Cc1nc(C(=O)O)cn1C1=CC=C(c2ccccc2)CC1(n1nncc1-c1ccc(OC(F)(F)F)cc1)S(C)(=O)=O.
What is the InChIKey of 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid?
The InChIKey is FNUMBBZJCKSRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F3N5O5S/c1-17-32-22(25(36)37)16-34(17)24-13-10-20(18-6-4-3-5-7-18)14-26(24,41(2,38)39)35-23(15-31-33-35)19-8-11-21(12-9-19)40-27(28,29)30/h3-13,15-16H,14H2,1-2H3,(H,36,37).
What are the key properties of 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid?
2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid has a molecular weight of 585.56 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[6-methylsulfonyl-4-phenyl-6-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]cyclohexa-1,3-dien-1-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 90424563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).