2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol

C27H24F4N2O4S — CID 15948495

IUPAC2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2F)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C27H24F4N2O4S/c1-26(2,35)24-14-33(25(32-24)19-6-4-5-7-20(19)27(29,30)31)22-11-10-16(12-21(22)28)17-8-9-18(15-34)23(13-17)38(3,36)37/h4-14,34-35H,15H2,1-3H3
InChIKeyMYRIKPRRLZHMMO-UHFFFAOYSA-N
MW548.56 g/mol
LogP5.49
Rot. Bonds6

About 2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol

2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 15948495) has the molecular formula C27H24F4N2O4S and a molecular weight of 548.56 g/mol. Its IUPAC name is 2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
PubChem CID15948495
Molecular FormulaC27H24F4N2O4S
Molecular Weight548.56 g/mol
Exact Mass548.14
IUPAC Name2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2F)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C27H24F4N2O4S/c1-26(2,35)24-14-33(25(32-24)19-6-4-5-7-20(19)27(29,30)31)22-11-10-16(12-21(22)28)17-8-9-18(15-34)23(13-17)38(3,36)37/h4-14,34-35H,15H2,1-3H3
InChIKeyMYRIKPRRLZHMMO-UHFFFAOYSA-N
XLogP5.49
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.56
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol (CID 15948495) is 2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol is CC(C)(O)c1cn(-c2ccc(-c3ccc(CO)c(S(C)(=O)=O)c3)cc2F)c(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is MYRIKPRRLZHMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N2O4S/c1-26(2,35)24-14-33(25(32-24)19-6-4-5-7-20(19)27(29,30)31)22-11-10-16(12-21(22)28)17-8-9-18(15-34)23(13-17)38(3,36)37/h4-14,34-35H,15H2,1-3H3.
What are the key properties of 2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 548.56 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-fluoro-4-[4-(hydroxymethyl)-3-methylsulfonylphenyl]phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 15948495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).