2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid

C23H24FN3O3 — CID 162815057

IUPAC2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)Cc2ccccc2)CC1Cc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C23H24FN3O3/c24-18-6-7-19-20(13-18)26-21(25-19)11-17-14-27(9-8-16(17)12-23(29)30)22(28)10-15-4-2-1-3-5-15/h1-7,13,16-17H,8-12,14H2,(H,25,26)(H,29,30)
InChIKeyGKYLUEQEMUWKKP-UHFFFAOYSA-N
MW409.46 g/mol
LogP3.43
Rot. Bonds6

About 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid

2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid (PubChem CID 162815057) has the molecular formula C23H24FN3O3 and a molecular weight of 409.46 g/mol. Its IUPAC name is 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
PubChem CID162815057
Molecular FormulaC23H24FN3O3
Molecular Weight409.46 g/mol
Exact Mass409.18
IUPAC Name2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)Cc2ccccc2)CC1Cc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C23H24FN3O3/c24-18-6-7-19-20(13-18)26-21(25-19)11-17-14-27(9-8-16(17)12-23(29)30)22(28)10-15-4-2-1-3-5-15/h1-7,13,16-17H,8-12,14H2,(H,25,26)(H,29,30)
InChIKeyGKYLUEQEMUWKKP-UHFFFAOYSA-N
XLogP3.43
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid (CID 162815057) is 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)Cc2ccccc2)CC1Cc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
The InChIKey is GKYLUEQEMUWKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O3/c24-18-6-7-19-20(13-18)26-21(25-19)11-17-14-27(9-8-16(17)12-23(29)30)22(28)10-15-4-2-1-3-5-15/h1-7,13,16-17H,8-12,14H2,(H,25,26)(H,29,30).
What are the key properties of 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid?
2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid has a molecular weight of 409.46 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(2-phenylacetyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 162815057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).