2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone

C21H17F3N4O2 — CID 166824568

IUPAC2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone
SMILESCc1c(OCC(F)(F)F)ccnc1CC(=O)c1nc2ccc(-n3cccc3)cc2[nH]1
InChIInChI=1S/C21H17F3N4O2/c1-13-16(25-7-6-19(13)30-12-21(22,23)24)11-18(29)20-26-15-5-4-14(10-17(15)27-20)28-8-2-3-9-28/h2-10H,11-12H2,1H3,(H,26,27)
InChIKeyHHMFHRJFZCSOKL-UHFFFAOYSA-N
MW414.39 g/mol
LogP4.42
Rot. Bonds6

About 2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone

2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone (PubChem CID 166824568) has the molecular formula C21H17F3N4O2 and a molecular weight of 414.39 g/mol. Its IUPAC name is 2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone.

Molecular Properties

Compound Name2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone
PubChem CID166824568
Molecular FormulaC21H17F3N4O2
Molecular Weight414.39 g/mol
Exact Mass414.13
IUPAC Name2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone
SMILESCc1c(OCC(F)(F)F)ccnc1CC(=O)c1nc2ccc(-n3cccc3)cc2[nH]1
InChIInChI=1S/C21H17F3N4O2/c1-13-16(25-7-6-19(13)30-12-21(22,23)24)11-18(29)20-26-15-5-4-14(10-17(15)27-20)28-8-2-3-9-28/h2-10H,11-12H2,1H3,(H,26,27)
InChIKeyHHMFHRJFZCSOKL-UHFFFAOYSA-N
XLogP4.42
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone?
The IUPAC name of 2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone (CID 166824568) is 2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone.
What is the SMILES notation for 2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone?
The canonical SMILES for 2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone is Cc1c(OCC(F)(F)F)ccnc1CC(=O)c1nc2ccc(-n3cccc3)cc2[nH]1.
What is the InChIKey of 2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone?
The InChIKey is HHMFHRJFZCSOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O2/c1-13-16(25-7-6-19(13)30-12-21(22,23)24)11-18(29)20-26-15-5-4-14(10-17(15)27-20)28-8-2-3-9-28/h2-10H,11-12H2,1H3,(H,26,27).
What are the key properties of 2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone?
2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone has a molecular weight of 414.39 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]-1-(6-pyrrol-1-yl-1H-benzimidazol-2-yl)ethanone is sourced from PubChem (CID 166824568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).