N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide

C29H22F2N4OS — CID 155521765

IUPACN-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1cc(-c2nc(SCc3ccccc3)[nH]c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C29H22F2N4OS/c30-23-10-6-19(7-11-23)16-26(36)33-25-17-22(14-15-32-25)28-27(21-8-12-24(31)13-9-21)34-29(35-28)37-18-20-4-2-1-3-5-20/h1-15,17H,16,18H2,(H,34,35)(H,32,33,36)
InChIKeyDXPZLYDUMUHVRJ-UHFFFAOYSA-N
MW512.59 g/mol
LogP6.89
Rot. Bonds8

About N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide

N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide (PubChem CID 155521765) has the molecular formula C29H22F2N4OS and a molecular weight of 512.59 g/mol. Its IUPAC name is N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide.

Molecular Properties

Compound NameN-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide
PubChem CID155521765
Molecular FormulaC29H22F2N4OS
Molecular Weight512.59 g/mol
Exact Mass512.15
IUPAC NameN-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide
SMILESO=C(Cc1ccc(F)cc1)Nc1cc(-c2nc(SCc3ccccc3)[nH]c2-c2ccc(F)cc2)ccn1
InChIInChI=1S/C29H22F2N4OS/c30-23-10-6-19(7-11-23)16-26(36)33-25-17-22(14-15-32-25)28-27(21-8-12-24(31)13-9-21)34-29(35-28)37-18-20-4-2-1-3-5-20/h1-15,17H,16,18H2,(H,34,35)(H,32,33,36)
InChIKeyDXPZLYDUMUHVRJ-UHFFFAOYSA-N
XLogP6.89
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.59
LogP ≤ 56.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide?
The IUPAC name of N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide (CID 155521765) is N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide.
What is the SMILES notation for N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide?
The canonical SMILES for N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide is O=C(Cc1ccc(F)cc1)Nc1cc(-c2nc(SCc3ccccc3)[nH]c2-c2ccc(F)cc2)ccn1.
What is the InChIKey of N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide?
The InChIKey is DXPZLYDUMUHVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22F2N4OS/c30-23-10-6-19(7-11-23)16-26(36)33-25-17-22(14-15-32-25)28-27(21-8-12-24(31)13-9-21)34-29(35-28)37-18-20-4-2-1-3-5-20/h1-15,17H,16,18H2,(H,34,35)(H,32,33,36).
What are the key properties of N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide?
N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide has a molecular weight of 512.59 g/mol, XLogP of 6.89, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-benzylsulfanyl-5-(4-fluorophenyl)-1H-imidazol-4-yl]-2-pyridinyl]-2-(4-fluorophenyl)acetamide is sourced from PubChem (CID 155521765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).