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

C21H26FN3O4 — CID 162799563

IUPAC2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)C2CCOCC2)CC1Cc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C21H26FN3O4/c22-16-1-2-17-18(11-16)24-19(23-17)9-15-12-25(6-3-14(15)10-20(26)27)21(28)13-4-7-29-8-5-13/h1-2,11,13-15H,3-10,12H2,(H,23,24)(H,26,27)
InChIKeyOKNWNIUOZCAOEM-UHFFFAOYSA-N
MW403.45 g/mol
LogP2.61
Rot. Bonds5

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

2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 162799563) has the molecular formula C21H26FN3O4 and a molecular weight of 403.45 g/mol. Its IUPAC name is 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid
PubChem CID162799563
Molecular FormulaC21H26FN3O4
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(C(=O)C2CCOCC2)CC1Cc1nc2ccc(F)cc2[nH]1
InChIInChI=1S/C21H26FN3O4/c22-16-1-2-17-18(11-16)24-19(23-17)9-15-12-25(6-3-14(15)10-20(26)27)21(28)13-4-7-29-8-5-13/h1-2,11,13-15H,3-10,12H2,(H,23,24)(H,26,27)
InChIKeyOKNWNIUOZCAOEM-UHFFFAOYSA-N
XLogP2.61
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid (CID 162799563) is 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid is O=C(O)CC1CCN(C(=O)C2CCOCC2)CC1Cc1nc2ccc(F)cc2[nH]1.
What is the InChIKey of 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is OKNWNIUOZCAOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O4/c22-16-1-2-17-18(11-16)24-19(23-17)9-15-12-25(6-3-14(15)10-20(26)27)21(28)13-4-7-29-8-5-13/h1-2,11,13-15H,3-10,12H2,(H,23,24)(H,26,27).
What are the key properties of 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid?
2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 403.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-1-(oxane-4-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 162799563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).