4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide

C26H21Cl2F2N3OS — CID 46908075

IUPAC4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide
SMILESCC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2ccc(C(N)=O)c(F)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C26H21Cl2F2N3OS/c1-26(2,16-4-10-20(27)21(28)12-16)23-13-32-25(33(23)18-7-5-17(29)6-8-18)35-14-15-3-9-19(24(31)34)22(30)11-15/h3-13H,14H2,1-2H3,(H2,31,34)
InChIKeyGDZGXGUWGKXAHD-UHFFFAOYSA-N
MW532.44 g/mol
LogP7.17
Rot. Bonds7

About 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide

4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide (PubChem CID 46908075) has the molecular formula C26H21Cl2F2N3OS and a molecular weight of 532.44 g/mol. Its IUPAC name is 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide
PubChem CID46908075
Molecular FormulaC26H21Cl2F2N3OS
Molecular Weight532.44 g/mol
Exact Mass531.08
IUPAC Name4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide
SMILESCC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2ccc(C(N)=O)c(F)c2)n1-c1ccc(F)cc1
InChIInChI=1S/C26H21Cl2F2N3OS/c1-26(2,16-4-10-20(27)21(28)12-16)23-13-32-25(33(23)18-7-5-17(29)6-8-18)35-14-15-3-9-19(24(31)34)22(30)11-15/h3-13H,14H2,1-2H3,(H2,31,34)
InChIKeyGDZGXGUWGKXAHD-UHFFFAOYSA-N
XLogP7.17
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.44
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide?
The IUPAC name of 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide (CID 46908075) is 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide is CC(C)(c1ccc(Cl)c(Cl)c1)c1cnc(SCc2ccc(C(N)=O)c(F)c2)n1-c1ccc(F)cc1.
What is the InChIKey of 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide?
The InChIKey is GDZGXGUWGKXAHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F2N3OS/c1-26(2,16-4-10-20(27)21(28)12-16)23-13-32-25(33(23)18-7-5-17(29)6-8-18)35-14-15-3-9-19(24(31)34)22(30)11-15/h3-13H,14H2,1-2H3,(H2,31,34).
What are the key properties of 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide?
4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide has a molecular weight of 532.44 g/mol, XLogP of 7.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[2-(3,4-dichlorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]-2-fluorobenzamide is sourced from PubChem (CID 46908075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).