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

C26H24F3N3O2S — CID 90377955

IUPAC2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol
SMILESCSc1cc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3cnccc3C(F)(F)F)cc2)ccc1CO
InChIInChI=1S/C26H24F3N3O2S/c1-25(2,34)23-14-32(24(31-23)20-13-30-11-10-21(20)26(27,28)29)19-8-6-16(7-9-19)17-4-5-18(15-33)22(12-17)35-3/h4-14,33-34H,15H2,1-3H3
InChIKeyWLUGYKBZQLMEIH-UHFFFAOYSA-N
MW499.56 g/mol
LogP6.06
Rot. Bonds6

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

2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol (PubChem CID 90377955) has the molecular formula C26H24F3N3O2S and a molecular weight of 499.56 g/mol. Its IUPAC name is 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol
PubChem CID90377955
Molecular FormulaC26H24F3N3O2S
Molecular Weight499.56 g/mol
Exact Mass499.15
IUPAC Name2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol
SMILESCSc1cc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3cnccc3C(F)(F)F)cc2)ccc1CO
InChIInChI=1S/C26H24F3N3O2S/c1-25(2,34)23-14-32(24(31-23)20-13-30-11-10-21(20)26(27,28)29)19-8-6-16(7-9-19)17-4-5-18(15-33)22(12-17)35-3/h4-14,33-34H,15H2,1-3H3
InChIKeyWLUGYKBZQLMEIH-UHFFFAOYSA-N
XLogP6.06
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol (CID 90377955) is 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol is CSc1cc(-c2ccc(-n3cc(C(C)(C)O)nc3-c3cnccc3C(F)(F)F)cc2)ccc1CO.
What is the InChIKey of 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol?
The InChIKey is WLUGYKBZQLMEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O2S/c1-25(2,34)23-14-32(24(31-23)20-13-30-11-10-21(20)26(27,28)29)19-8-6-16(7-9-19)17-4-5-18(15-33)22(12-17)35-3/h4-14,33-34H,15H2,1-3H3.
What are the key properties of 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol?
2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol has a molecular weight of 499.56 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[4-(hydroxymethyl)-3-methylsulfanylphenyl]phenyl]-2-[4-(trifluoromethyl)-3-pyridinyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 90377955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).