[4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol

C28H23F4N5O4S — CID 122627760

IUPAC[4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
SMILESCc1cn(-c2c(F)cc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)c(C)n1
InChIInChI=1S/C28H23F4N5O4S/c1-16-14-36(17(2)34-16)27-23(29)10-21(19-4-5-20(15-38)26(12-19)42(3,39)40)11-24(27)37-25(13-33-35-37)18-6-8-22(9-7-18)41-28(30,31)32/h4-14,38H,15H2,1-3H3
InChIKeyQZVDIMHIPIZGRC-UHFFFAOYSA-N
MW601.58 g/mol
LogP5.34
Rot. Bonds7

About [4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol

[4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol (PubChem CID 122627760) has the molecular formula C28H23F4N5O4S and a molecular weight of 601.58 g/mol. Its IUPAC name is [4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol.

Molecular Properties

Compound Name[4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
PubChem CID122627760
Molecular FormulaC28H23F4N5O4S
Molecular Weight601.58 g/mol
Exact Mass601.14
IUPAC Name[4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
SMILESCc1cn(-c2c(F)cc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)c(C)n1
InChIInChI=1S/C28H23F4N5O4S/c1-16-14-36(17(2)34-16)27-23(29)10-21(19-4-5-20(15-38)26(12-19)42(3,39)40)11-24(27)37-25(13-33-35-37)18-6-8-22(9-7-18)41-28(30,31)32/h4-14,38H,15H2,1-3H3
InChIKeyQZVDIMHIPIZGRC-UHFFFAOYSA-N
XLogP5.34
TPSA112.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.58
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[4-[4-[4-(difluoromethyl)-2-methylimidazol-1-yl]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 122616816
[4-[4-(5-chloro-2,4-dimethylimidazol-1-yl)-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122627682
1-[5-[4-(ethoxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]triazole
CID 122616936
[2-fluoro-6-methylsulfonyl-4-[4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]-3-[3-[4-(trifluoromethoxy)phenyl]triazol-4-yl]phenyl]phenyl]methanol
CID 90447381
[2-fluoro-4-[3-[5-[3-fluoro-4-(trifluoromethoxy)phenyl]triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
CID 90447200
[4-[3-[5-[3-chloro-4-(trifluoromethoxy)phenyl]triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 122616859
1,1-difluoro-1-[5-[4-[3-fluoro-4-(hydroxymethyl)-5-methylsulfonylphenyl]-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-1-methylpyrazol-3-yl]-5-hydroxy-4,4-dimethylpentan-2-one
CID 147210496
[4-[4-[[(Z)-(3,3-difluoro-1,4-dimethylazetidin-2-ylidene)methyl]-prop-1-en-2-ylamino]-3-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 90447386
[4-[3-[2-ethyl-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-4-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol
CID 90447546
[4-[3-[2-ethyl-4-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-5-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-2-fluoro-6-methylsulfonylphenyl]methanol
CID 90447333
[2-chloro-4-[3-[5-(3,4-dichlorophenyl)triazol-1-yl]-4-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-6-methylsulfonylphenyl]methanol
CID 122616858
1-[4-[5-[4-(hydroxymethyl)-3-methylsulfonylphenyl]-2-[2-methyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]-5-[4-(trifluoromethoxy)phenyl]-1,3-oxazol-2-yl]propan-2-ol
CID 90447020

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?
The IUPAC name of [4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol (CID 122627760) is [4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol.
What is the SMILES notation for [4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?
The canonical SMILES for [4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol is Cc1cn(-c2c(F)cc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2-n2nncc2-c2ccc(OC(F)(F)F)cc2)c(C)n1.
What is the InChIKey of [4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?
The InChIKey is QZVDIMHIPIZGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F4N5O4S/c1-16-14-36(17(2)34-16)27-23(29)10-21(19-4-5-20(15-38)26(12-19)42(3,39)40)11-24(27)37-25(13-33-35-37)18-6-8-22(9-7-18)41-28(30,31)32/h4-14,38H,15H2,1-3H3.
What are the key properties of [4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol?
[4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol has a molecular weight of 601.58 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2,4-dimethylimidazol-1-yl)-3-fluoro-5-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-2-methylsulfonylphenyl]methanol is sourced from PubChem (CID 122627760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).