6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole

C21H22F4N4O2S — CID 18792748

IUPAC6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2cc(N3CCCCC3)c(F)cc2[nH]1
InChIInChI=1S/C21H22F4N4O2S/c1-13-17(26-6-5-19(13)31-12-21(23,24)25)11-32(30)20-27-15-9-14(22)18(10-16(15)28-20)29-7-3-2-4-8-29/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H,27,28)
InChIKeyKKRZVASHTGUJCK-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.64
Rot. Bonds6

About 6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole

6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole (PubChem CID 18792748) has the molecular formula C21H22F4N4O2S and a molecular weight of 470.49 g/mol. Its IUPAC name is 6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole.

Molecular Properties

Compound Name6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole
PubChem CID18792748
Molecular FormulaC21H22F4N4O2S
Molecular Weight470.49 g/mol
Exact Mass470.14
IUPAC Name6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole
SMILESCc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2cc(N3CCCCC3)c(F)cc2[nH]1
InChIInChI=1S/C21H22F4N4O2S/c1-13-17(26-6-5-19(13)31-12-21(23,24)25)11-32(30)20-27-15-9-14(22)18(10-16(15)28-20)29-7-3-2-4-8-29/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H,27,28)
InChIKeyKKRZVASHTGUJCK-UHFFFAOYSA-N
XLogP4.64
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole?
The IUPAC name of 6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole (CID 18792748) is 6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole.
What is the SMILES notation for 6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole?
The canonical SMILES for 6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole is Cc1c(OCC(F)(F)F)ccnc1CS(=O)c1nc2cc(N3CCCCC3)c(F)cc2[nH]1.
What is the InChIKey of 6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole?
The InChIKey is KKRZVASHTGUJCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N4O2S/c1-13-17(26-6-5-19(13)31-12-21(23,24)25)11-32(30)20-27-15-9-14(22)18(10-16(15)28-20)29-7-3-2-4-8-29/h5-6,9-10H,2-4,7-8,11-12H2,1H3,(H,27,28).
What are the key properties of 6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole?
6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole has a molecular weight of 470.49 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]-5-piperidin-1-yl-1H-benzimidazole is sourced from PubChem (CID 18792748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).