6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole

C27H29F2N5O2S — CID 123914834

IUPAC6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole
SMILESCCCC(F)(F)c1ccc2nc(-c3ccc(N4CCN(c5ccc(S(C)(=O)=O)cc5)CC4)nc3)[nH]c2c1
InChIInChI=1S/C27H29F2N5O2S/c1-3-12-27(28,29)20-5-10-23-24(17-20)32-26(31-23)19-4-11-25(30-18-19)34-15-13-33(14-16-34)21-6-8-22(9-7-21)37(2,35)36/h4-11,17-18H,3,12-16H2,1-2H3,(H,31,32)
InChIKeyRACVWAWALVTYIL-UHFFFAOYSA-N
MW525.63 g/mol
LogP5.25
Rot. Bonds7

About 6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole

6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole (PubChem CID 123914834) has the molecular formula C27H29F2N5O2S and a molecular weight of 525.63 g/mol. Its IUPAC name is 6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole
PubChem CID123914834
Molecular FormulaC27H29F2N5O2S
Molecular Weight525.63 g/mol
Exact Mass525.20
IUPAC Name6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole
SMILESCCCC(F)(F)c1ccc2nc(-c3ccc(N4CCN(c5ccc(S(C)(=O)=O)cc5)CC4)nc3)[nH]c2c1
InChIInChI=1S/C27H29F2N5O2S/c1-3-12-27(28,29)20-5-10-23-24(17-20)32-26(31-23)19-4-11-25(30-18-19)34-15-13-33(14-16-34)21-6-8-22(9-7-21)37(2,35)36/h4-11,17-18H,3,12-16H2,1-2H3,(H,31,32)
InChIKeyRACVWAWALVTYIL-UHFFFAOYSA-N
XLogP5.25
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.63
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole?
The IUPAC name of 6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole (CID 123914834) is 6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole.
What is the SMILES notation for 6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole?
The canonical SMILES for 6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole is CCCC(F)(F)c1ccc2nc(-c3ccc(N4CCN(c5ccc(S(C)(=O)=O)cc5)CC4)nc3)[nH]c2c1.
What is the InChIKey of 6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole?
The InChIKey is RACVWAWALVTYIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O2S/c1-3-12-27(28,29)20-5-10-23-24(17-20)32-26(31-23)19-4-11-25(30-18-19)34-15-13-33(14-16-34)21-6-8-22(9-7-21)37(2,35)36/h4-11,17-18H,3,12-16H2,1-2H3,(H,31,32).
What are the key properties of 6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole?
6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole has a molecular weight of 525.63 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,1-difluorobutyl)-2-[6-[4-(4-methylsulfonylphenyl)piperazin-1-yl]-3-pyridinyl]-1H-benzimidazole is sourced from PubChem (CID 123914834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).