1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid

C17H22FN3O2 — CID 122121128

IUPAC1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCn1c(CN2CC(C)CC(C(=O)O)C2)nc2c(F)cccc21
InChIInChI=1S/C17H22FN3O2/c1-3-21-14-6-4-5-13(18)16(14)19-15(21)10-20-8-11(2)7-12(9-20)17(22)23/h4-6,11-12H,3,7-10H2,1-2H3,(H,22,23)
InChIKeyIEVGIKUQZMPREH-UHFFFAOYSA-N
MW319.38 g/mol
LogP2.74
Rot. Bonds4

About 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid

1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122121128) has the molecular formula C17H22FN3O2 and a molecular weight of 319.38 g/mol. Its IUPAC name is 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122121128
Molecular FormulaC17H22FN3O2
Molecular Weight319.38 g/mol
Exact Mass319.17
IUPAC Name1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
SMILESCCn1c(CN2CC(C)CC(C(=O)O)C2)nc2c(F)cccc21
InChIInChI=1S/C17H22FN3O2/c1-3-21-14-6-4-5-13(18)16(14)19-15(21)10-20-8-11(2)7-12(9-20)17(22)23/h4-6,11-12H,3,7-10H2,1-2H3,(H,22,23)
InChIKeyIEVGIKUQZMPREH-UHFFFAOYSA-N
XLogP2.74
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid (CID 122121128) is 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid is CCn1c(CN2CC(C)CC(C(=O)O)C2)nc2c(F)cccc21.
What is the InChIKey of 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is IEVGIKUQZMPREH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2/c1-3-21-14-6-4-5-13(18)16(14)19-15(21)10-20-8-11(2)7-12(9-20)17(22)23/h4-6,11-12H,3,7-10H2,1-2H3,(H,22,23).
What are the key properties of 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid?
1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 319.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethyl-4-fluorobenzimidazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122121128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).