1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one

C21H14F4N4OS — CID 146422637

IUPAC1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one
SMILESO=C1NCC(c2ccc(-c3csc(C(F)(F)F)c3)c(F)c2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H14F4N4OS/c22-15-5-11(1-3-14(15)12-6-19(31-9-12)21(23,24)25)18-8-26-20(30)29(18)13-2-4-16-17(7-13)28-10-27-16/h1-7,9-10,18H,8H2,(H,26,30)(H,27,28)
InChIKeyJXVKVZBWRCAFCP-UHFFFAOYSA-N
MW446.43 g/mol
LogP5.72
Rot. Bonds3

About 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one

1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one (PubChem CID 146422637) has the molecular formula C21H14F4N4OS and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one
PubChem CID146422637
Molecular FormulaC21H14F4N4OS
Molecular Weight446.43 g/mol
Exact Mass446.08
IUPAC Name1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one
SMILESO=C1NCC(c2ccc(-c3csc(C(F)(F)F)c3)c(F)c2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H14F4N4OS/c22-15-5-11(1-3-14(15)12-6-19(31-9-12)21(23,24)25)18-8-26-20(30)29(18)13-2-4-16-17(7-13)28-10-27-16/h1-7,9-10,18H,8H2,(H,26,30)(H,27,28)
InChIKeyJXVKVZBWRCAFCP-UHFFFAOYSA-N
XLogP5.72
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.43
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one?
The IUPAC name of 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one (CID 146422637) is 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one.
What is the SMILES notation for 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one?
The canonical SMILES for 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one is O=C1NCC(c2ccc(-c3csc(C(F)(F)F)c3)c(F)c2)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one?
The InChIKey is JXVKVZBWRCAFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N4OS/c22-15-5-11(1-3-14(15)12-6-19(31-9-12)21(23,24)25)18-8-26-20(30)29(18)13-2-4-16-17(7-13)28-10-27-16/h1-7,9-10,18H,8H2,(H,26,30)(H,27,28).
What are the key properties of 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one?
1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one has a molecular weight of 446.43 g/mol, XLogP of 5.72, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3H-benzimidazol-5-yl)-5-[3-fluoro-4-[5-(trifluoromethyl)thiophen-3-yl]phenyl]imidazolidin-2-one is sourced from PubChem (CID 146422637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).