6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole

C26H27F3N4OS — CID 71038739

IUPAC6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
SMILESC[C@@H](Oc1csc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H27F3N4OS/c1-18(21-5-3-4-6-22(21)26(27,28)29)34-20-14-25(35-16-20)33-17-30-23-8-7-19(13-24(23)33)15-32-11-9-31(2)10-12-32/h3-8,13-14,16-18H,9-12,15H2,1-2H3/t18-/m1/s1
InChIKeyMFPPZKFTFVIMSU-GOSISDBHSA-N
MW500.59 g/mol
LogP5.99
Rot. Bonds6

About 6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole

6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole (PubChem CID 71038739) has the molecular formula C26H27F3N4OS and a molecular weight of 500.59 g/mol. Its IUPAC name is 6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole.

Molecular Properties

Compound Name6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
PubChem CID71038739
Molecular FormulaC26H27F3N4OS
Molecular Weight500.59 g/mol
Exact Mass500.19
IUPAC Name6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole
SMILESC[C@@H](Oc1csc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)c1)c1ccccc1C(F)(F)F
InChIInChI=1S/C26H27F3N4OS/c1-18(21-5-3-4-6-22(21)26(27,28)29)34-20-14-25(35-16-20)33-17-30-23-8-7-19(13-24(23)33)15-32-11-9-31(2)10-12-32/h3-8,13-14,16-18H,9-12,15H2,1-2H3/t18-/m1/s1
InChIKeyMFPPZKFTFVIMSU-GOSISDBHSA-N
XLogP5.99
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole?
The IUPAC name of 6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole (CID 71038739) is 6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole.
What is the SMILES notation for 6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole?
The canonical SMILES for 6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole is C[C@@H](Oc1csc(-n2cnc3ccc(CN4CCN(C)CC4)cc32)c1)c1ccccc1C(F)(F)F.
What is the InChIKey of 6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole?
The InChIKey is MFPPZKFTFVIMSU-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27F3N4OS/c1-18(21-5-3-4-6-22(21)26(27,28)29)34-20-14-25(35-16-20)33-17-30-23-8-7-19(13-24(23)33)15-32-11-9-31(2)10-12-32/h3-8,13-14,16-18H,9-12,15H2,1-2H3/t18-/m1/s1.
What are the key properties of 6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole?
6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole has a molecular weight of 500.59 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylpiperazin-1-yl)methyl]-1-[4-[(1R)-1-[2-(trifluoromethyl)phenyl]ethoxy]thiophen-2-yl]benzimidazole is sourced from PubChem (CID 71038739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).