4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

C26H19F6N5S — CID 11656831

IUPAC4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)c1cc(-c2cc3ccccc3s2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C26H19F6N5S/c27-25(28,29)16-13-17(21-12-15-4-1-2-6-20(15)38-21)22-19(14-16)34-24(35-22)37-10-8-36(9-11-37)23-18(26(30,31)32)5-3-7-33-23/h1-7,12-14H,8-11H2,(H,34,35)
InChIKeyAQFJEFUFERVZLJ-UHFFFAOYSA-N
MW547.53 g/mol
LogP7.20
Rot. Bonds3

About 4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole

4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (PubChem CID 11656831) has the molecular formula C26H19F6N5S and a molecular weight of 547.53 g/mol. Its IUPAC name is 4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.

Molecular Properties

Compound Name4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
PubChem CID11656831
Molecular FormulaC26H19F6N5S
Molecular Weight547.53 g/mol
Exact Mass547.13
IUPAC Name4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
SMILESFC(F)(F)c1cc(-c2cc3ccccc3s2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1
InChIInChI=1S/C26H19F6N5S/c27-25(28,29)16-13-17(21-12-15-4-1-2-6-20(15)38-21)22-19(14-16)34-24(35-22)37-10-8-36(9-11-37)23-18(26(30,31)32)5-3-7-33-23/h1-7,12-14H,8-11H2,(H,34,35)
InChIKeyAQFJEFUFERVZLJ-UHFFFAOYSA-N
XLogP7.20
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.53
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The IUPAC name of 4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole (CID 11656831) is 4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole.
What is the SMILES notation for 4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The canonical SMILES for 4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is FC(F)(F)c1cc(-c2cc3ccccc3s2)c2nc(N3CCN(c4ncccc4C(F)(F)F)CC3)[nH]c2c1.
What is the InChIKey of 4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
The InChIKey is AQFJEFUFERVZLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6N5S/c27-25(28,29)16-13-17(21-12-15-4-1-2-6-20(15)38-21)22-19(14-16)34-24(35-22)37-10-8-36(9-11-37)23-18(26(30,31)32)5-3-7-33-23/h1-7,12-14H,8-11H2,(H,34,35).
What are the key properties of 4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole?
4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole has a molecular weight of 547.53 g/mol, XLogP of 7.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzothiophen-2-yl)-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole is sourced from PubChem (CID 11656831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).