1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone

C26H26N4O3 — CID 59326916

IUPAC1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cccnc2Oc2ccc([C@H](O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C26H26N4O3/c1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25/h2-11,14,18,24,32H,12-13,15-16H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeySORMPJQODXXKGN-DEOSSOPVSA-N
MW442.52 g/mol
LogP4.56
Rot. Bonds5

About 1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone

1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone (PubChem CID 59326916) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is 1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
PubChem CID59326916
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cccnc2Oc2ccc([C@H](O)c3nc4ccccc4[nH]3)cc2)CC1
InChIInChI=1S/C26H26N4O3/c1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25/h2-11,14,18,24,32H,12-13,15-16H2,1H3,(H,28,29)/t24-/m0/s1
InChIKeySORMPJQODXXKGN-DEOSSOPVSA-N
XLogP4.56
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone (CID 59326916) is 1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cccnc2Oc2ccc([C@H](O)c3nc4ccccc4[nH]3)cc2)CC1.
What is the InChIKey of 1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
The InChIKey is SORMPJQODXXKGN-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-17(31)30-15-12-18(13-16-30)21-5-4-14-27-26(21)33-20-10-8-19(9-11-20)24(32)25-28-22-6-2-3-7-23(22)29-25/h2-11,14,18,24,32H,12-13,15-16H2,1H3,(H,28,29)/t24-/m0/s1.
What are the key properties of 1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone?
1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone has a molecular weight of 442.52 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[(S)-1H-benzimidazol-2-yl(hydroxy)methyl]phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 59326916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).