3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid

C27H23F3N2O5S — CID 90370818

IUPAC3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid
SMILESCC(C)(O)c1cn(-c2ccc(-c3cc(C(=O)O)cc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C27H23F3N2O5S/c1-26(2,35)23-15-32(24(31-23)21-6-4-5-7-22(21)27(28,29)30)19-10-8-16(9-11-19)17-12-18(25(33)34)14-20(13-17)38(3,36)37/h4-15,35H,1-3H3,(H,33,34)
InChIKeyHJVXDSYPVMVKCO-UHFFFAOYSA-N
MW544.55 g/mol
LogP5.55
Rot. Bonds6

About 3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid

3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid (PubChem CID 90370818) has the molecular formula C27H23F3N2O5S and a molecular weight of 544.55 g/mol. Its IUPAC name is 3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid
PubChem CID90370818
Molecular FormulaC27H23F3N2O5S
Molecular Weight544.55 g/mol
Exact Mass544.13
IUPAC Name3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid
SMILESCC(C)(O)c1cn(-c2ccc(-c3cc(C(=O)O)cc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C27H23F3N2O5S/c1-26(2,35)23-15-32(24(31-23)21-6-4-5-7-22(21)27(28,29)30)19-10-8-16(9-11-19)17-12-18(25(33)34)14-20(13-17)38(3,36)37/h4-15,35H,1-3H3,(H,33,34)
InChIKeyHJVXDSYPVMVKCO-UHFFFAOYSA-N
XLogP5.55
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.55
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 49821979
CID 49821979
CID 59251456
CID 59251456
CID 15947594
CID 15947594
CID 15947692
CID 15947692
CID 15948278
CID 15948278
CID 15948279
CID 15948279
CID 15948495
CID 15948495
CID 15948850
CID 15948850
CID 15948851
CID 15948851
CID 49822067
CID 49822067
CID 49822144
CID 49822144
CID 49822227
CID 49822227

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid?
The IUPAC name of 3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid (CID 90370818) is 3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid.
What is the SMILES notation for 3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid?
The canonical SMILES for 3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid is CC(C)(O)c1cn(-c2ccc(-c3cc(C(=O)O)cc(S(C)(=O)=O)c3)cc2)c(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid?
The InChIKey is HJVXDSYPVMVKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O5S/c1-26(2,35)23-15-32(24(31-23)21-6-4-5-7-22(21)27(28,29)30)19-10-8-16(9-11-19)17-12-18(25(33)34)14-20(13-17)38(3,36)37/h4-15,35H,1-3H3,(H,33,34).
What are the key properties of 3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid?
3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid has a molecular weight of 544.55 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2-hydroxypropan-2-yl)-2-[2-(trifluoromethyl)phenyl]imidazol-1-yl]phenyl]-5-methylsulfonylbenzoic acid is sourced from PubChem (CID 90370818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).