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

C27H21F3N2OS — CID 59251518

IUPAC2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3csc4ccccc34)cc2)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C27H21F3N2OS/c1-26(2,33)24-15-32(25(31-24)20-8-3-5-9-22(20)27(28,29)30)18-13-11-17(12-14-18)21-16-34-23-10-6-4-7-19(21)23/h3-16,33H,1-2H3
InChIKeyDQVMNGPRZVFESX-UHFFFAOYSA-N
MW478.54 g/mol
LogP7.67
Rot. Bonds4

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

2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol (PubChem CID 59251518) has the molecular formula C27H21F3N2OS and a molecular weight of 478.54 g/mol. Its IUPAC name is 2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol.

Molecular Properties

Compound Name2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
PubChem CID59251518
Molecular FormulaC27H21F3N2OS
Molecular Weight478.54 g/mol
Exact Mass478.13
IUPAC Name2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol
SMILESCC(C)(O)c1cn(-c2ccc(-c3csc4ccccc34)cc2)c(-c2ccccc2C(F)(F)F)n1
InChIInChI=1S/C27H21F3N2OS/c1-26(2,33)24-15-32(25(31-24)20-8-3-5-9-22(20)27(28,29)30)18-13-11-17(12-14-18)21-16-34-23-10-6-4-7-19(21)23/h3-16,33H,1-2H3
InChIKeyDQVMNGPRZVFESX-UHFFFAOYSA-N
XLogP7.67
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The IUPAC name of 2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol (CID 59251518) is 2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol.
What is the SMILES notation for 2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The canonical SMILES for 2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol is CC(C)(O)c1cn(-c2ccc(-c3csc4ccccc34)cc2)c(-c2ccccc2C(F)(F)F)n1.
What is the InChIKey of 2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
The InChIKey is DQVMNGPRZVFESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2OS/c1-26(2,33)24-15-32(25(31-24)20-8-3-5-9-22(20)27(28,29)30)18-13-11-17(12-14-18)21-16-34-23-10-6-4-7-19(21)23/h3-16,33H,1-2H3.
What are the key properties of 2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol?
2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol has a molecular weight of 478.54 g/mol, XLogP of 7.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-(1-benzothiophen-3-yl)phenyl]-2-[2-(trifluoromethyl)phenyl]imidazol-4-yl]propan-2-ol is sourced from PubChem (CID 59251518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).