2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile

C26H19Cl2F2N3S — CID 66740000

IUPAC2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(C#N)c(Cl)c1)c1cnc(SCc2ccc(F)cc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C26H19Cl2F2N3S/c1-26(2,18-5-3-16(13-31)22(27)11-18)24-14-32-25(33(24)21-9-7-19(29)8-10-21)34-15-17-4-6-20(30)12-23(17)28/h3-12,14H,15H2,1-2H3
InChIKeyFLRMKFJFLWAOAE-UHFFFAOYSA-N
MW514.43 g/mol
LogP7.95
Rot. Bonds6

About 2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile

2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile (PubChem CID 66740000) has the molecular formula C26H19Cl2F2N3S and a molecular weight of 514.43 g/mol. Its IUPAC name is 2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile
PubChem CID66740000
Molecular FormulaC26H19Cl2F2N3S
Molecular Weight514.43 g/mol
Exact Mass513.06
IUPAC Name2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile
SMILESCC(C)(c1ccc(C#N)c(Cl)c1)c1cnc(SCc2ccc(F)cc2Cl)n1-c1ccc(F)cc1
InChIInChI=1S/C26H19Cl2F2N3S/c1-26(2,18-5-3-16(13-31)22(27)11-18)24-14-32-25(33(24)21-9-7-19(29)8-10-21)34-15-17-4-6-20(30)12-23(17)28/h3-12,14H,15H2,1-2H3
InChIKeyFLRMKFJFLWAOAE-UHFFFAOYSA-N
XLogP7.95
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.43
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile (CID 66740000) is 2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile is CC(C)(c1ccc(C#N)c(Cl)c1)c1cnc(SCc2ccc(F)cc2Cl)n1-c1ccc(F)cc1.
What is the InChIKey of 2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile?
The InChIKey is FLRMKFJFLWAOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Cl2F2N3S/c1-26(2,18-5-3-16(13-31)22(27)11-18)24-14-32-25(33(24)21-9-7-19(29)8-10-21)34-15-17-4-6-20(30)12-23(17)28/h3-12,14H,15H2,1-2H3.
What are the key properties of 2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile?
2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile has a molecular weight of 514.43 g/mol, XLogP of 7.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[2-[2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)imidazol-4-yl]propan-2-yl]benzonitrile is sourced from PubChem (CID 66740000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).