3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile

C26H22Cl2N4O — CID 11363568

IUPAC3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3(COc4nc5cc(Cl)c(Cl)cc5[nH]4)CCNCC3)cc2)c1
InChIInChI=1S/C26H22Cl2N4O/c27-21-13-23-24(14-22(21)28)32-25(31-23)33-16-26(8-10-30-11-9-26)20-6-4-18(5-7-20)19-3-1-2-17(12-19)15-29/h1-7,12-14,30H,8-11,16H2,(H,31,32)
InChIKeyPVFDUGADNZEQOR-UHFFFAOYSA-N
MW477.40 g/mol
LogP6.11
Rot. Bonds5

About 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile

3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile (PubChem CID 11363568) has the molecular formula C26H22Cl2N4O and a molecular weight of 477.40 g/mol. Its IUPAC name is 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile
PubChem CID11363568
Molecular FormulaC26H22Cl2N4O
Molecular Weight477.40 g/mol
Exact Mass476.12
IUPAC Name3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3(COc4nc5cc(Cl)c(Cl)cc5[nH]4)CCNCC3)cc2)c1
InChIInChI=1S/C26H22Cl2N4O/c27-21-13-23-24(14-22(21)28)32-25(31-23)33-16-26(8-10-30-11-9-26)20-6-4-18(5-7-20)19-3-1-2-17(12-19)15-29/h1-7,12-14,30H,8-11,16H2,(H,31,32)
InChIKeyPVFDUGADNZEQOR-UHFFFAOYSA-N
XLogP6.11
TPSA73.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile (CID 11363568) is 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C3(COc4nc5cc(Cl)c(Cl)cc5[nH]4)CCNCC3)cc2)c1.
What is the InChIKey of 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile?
The InChIKey is PVFDUGADNZEQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O/c27-21-13-23-24(14-22(21)28)32-25(31-23)33-16-26(8-10-30-11-9-26)20-6-4-18(5-7-20)19-3-1-2-17(12-19)15-29/h1-7,12-14,30H,8-11,16H2,(H,31,32).
What are the key properties of 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile?
3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile has a molecular weight of 477.40 g/mol, XLogP of 6.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 11363568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).