2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid

C24H27F4N3O4 — CID 118862512

IUPAC2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid
SMILESCCC1(C(OC2CCN(C)CC2)c2cc(OC(F)(F)F)ccc2F)Nc2ccccc2N1C(=O)O
InChIInChI=1S/C24H27F4N3O4/c1-3-23(29-19-6-4-5-7-20(19)31(23)22(32)33)21(34-15-10-12-30(2)13-11-15)17-14-16(8-9-18(17)25)35-24(26,27)28/h4-9,14-15,21,29H,3,10-13H2,1-2H3,(H,32,33)
InChIKeyDPDRVGVFONRELZ-UHFFFAOYSA-N
MW497.49 g/mol
LogP5.59
Rot. Bonds6

About 2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid

2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid (PubChem CID 118862512) has the molecular formula C24H27F4N3O4 and a molecular weight of 497.49 g/mol. Its IUPAC name is 2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid
PubChem CID118862512
Molecular FormulaC24H27F4N3O4
Molecular Weight497.49 g/mol
Exact Mass497.19
IUPAC Name2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid
SMILESCCC1(C(OC2CCN(C)CC2)c2cc(OC(F)(F)F)ccc2F)Nc2ccccc2N1C(=O)O
InChIInChI=1S/C24H27F4N3O4/c1-3-23(29-19-6-4-5-7-20(19)31(23)22(32)33)21(34-15-10-12-30(2)13-11-15)17-14-16(8-9-18(17)25)35-24(26,27)28/h4-9,14-15,21,29H,3,10-13H2,1-2H3,(H,32,33)
InChIKeyDPDRVGVFONRELZ-UHFFFAOYSA-N
XLogP5.59
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.49
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid?
The IUPAC name of 2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid (CID 118862512) is 2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid.
What is the SMILES notation for 2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid?
The canonical SMILES for 2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid is CCC1(C(OC2CCN(C)CC2)c2cc(OC(F)(F)F)ccc2F)Nc2ccccc2N1C(=O)O.
What is the InChIKey of 2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid?
The InChIKey is DPDRVGVFONRELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4N3O4/c1-3-23(29-19-6-4-5-7-20(19)31(23)22(32)33)21(34-15-10-12-30(2)13-11-15)17-14-16(8-9-18(17)25)35-24(26,27)28/h4-9,14-15,21,29H,3,10-13H2,1-2H3,(H,32,33).
What are the key properties of 2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid?
2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid has a molecular weight of 497.49 g/mol, XLogP of 5.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[2-fluoro-5-(trifluoromethoxy)phenyl]-(1-methylpiperidin-4-yl)oxymethyl]-3H-benzimidazole-1-carboxylic acid is sourced from PubChem (CID 118862512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).