[3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone

C27H26FN3O2 — CID 44523877

IUPAC[3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCCCN1C(=O)c1cccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)c1
InChIInChI=1S/C27H26FN3O2/c1-17(32)25-7-2-3-14-31(25)27(33)21-6-4-5-20(15-21)18-8-10-19(11-9-18)26-29-23-13-12-22(28)16-24(23)30-26/h4-6,8-13,15-17,25,32H,2-3,7,14H2,1H3,(H,29,30)
InChIKeyALMQNUTZOAEMHK-UHFFFAOYSA-N
MW443.52 g/mol
LogP5.41
Rot. Bonds4

About [3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone

[3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 44523877) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is [3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID44523877
Molecular FormulaC27H26FN3O2
Molecular Weight443.52 g/mol
Exact Mass443.20
IUPAC Name[3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCCCN1C(=O)c1cccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)c1
InChIInChI=1S/C27H26FN3O2/c1-17(32)25-7-2-3-14-31(25)27(33)21-6-4-5-20(15-21)18-8-10-19(11-9-18)26-29-23-13-12-22(28)16-24(23)30-26/h4-6,8-13,15-17,25,32H,2-3,7,14H2,1H3,(H,29,30)
InChIKeyALMQNUTZOAEMHK-UHFFFAOYSA-N
XLogP5.41
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.52
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone (CID 44523877) is [3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone is CC(O)C1CCCCN1C(=O)c1cccc(-c2ccc(-c3nc4ccc(F)cc4[nH]3)cc2)c1.
What is the InChIKey of [3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is ALMQNUTZOAEMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-17(32)25-7-2-3-14-31(25)27(33)21-6-4-5-20(15-21)18-8-10-19(11-9-18)26-29-23-13-12-22(28)16-24(23)30-26/h4-6,8-13,15-17,25,32H,2-3,7,14H2,1H3,(H,29,30).
What are the key properties of [3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone?
[3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 443.52 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 44523877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).