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

C25H22F3N3O3S — CID 59251617

IUPAC2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2cnccc2C(F)(F)F)n1
InChIInChI=1S/C25H22F3N3O3S/c1-24(2,32)22-15-31(23(30-22)20-14-29-12-11-21(20)25(26,27)28)18-9-7-16(8-10-18)17-5-4-6-19(13-17)35(3,33)34/h4-15,32H,1-3H3
InChIKeyQVNWWBDNWCUXKP-UHFFFAOYSA-N
MW501.53 g/mol
LogP5.25
Rot. Bonds5

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

2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol (PubChem CID 59251617) has the molecular formula C25H22F3N3O3S and a molecular weight of 501.53 g/mol. Its IUPAC name is 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol
PubChem CID59251617
Molecular FormulaC25H22F3N3O3S
Molecular Weight501.53 g/mol
Exact Mass501.13
IUPAC Name2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2cnccc2C(F)(F)F)n1
InChIInChI=1S/C25H22F3N3O3S/c1-24(2,32)22-15-31(23(30-22)20-14-29-12-11-21(20)25(26,27)28)18-9-7-16(8-10-18)17-5-4-6-19(13-17)35(3,33)34/h4-15,32H,1-3H3
InChIKeyQVNWWBDNWCUXKP-UHFFFAOYSA-N
XLogP5.25
TPSA85.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol (CID 59251617) is 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol is CC(C)(O)c1cn(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)c(-c2cnccc2C(F)(F)F)n1.
What is the InChIKey of 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol?
The InChIKey is QVNWWBDNWCUXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N3O3S/c1-24(2,32)22-15-31(23(30-22)20-14-29-12-11-21(20)25(26,27)28)18-9-7-16(8-10-18)17-5-4-6-19(13-17)35(3,33)34/h4-15,32H,1-3H3.
What are the key properties of 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol?
2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol has a molecular weight of 501.53 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(3-methylsulfonylphenyl)phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 59251617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).