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

C26H22Cl2N4O — CID 67219173

IUPAC3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3(OCc4nc5cc(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)16-33-26(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)
InChIKeyKALBMHVIRPHNRS-UHFFFAOYSA-N
MW477.40 g/mol
LogP6.20
Rot. Bonds5

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

3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile (PubChem CID 67219173) 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)methoxy]piperidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile
PubChem CID67219173
Molecular FormulaC26H22Cl2N4O
Molecular Weight477.40 g/mol
Exact Mass476.12
IUPAC Name3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C3(OCc4nc5cc(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)16-33-26(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)
InChIKeyKALBMHVIRPHNRS-UHFFFAOYSA-N
XLogP6.20
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 ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)-piperidin-4-ylidenemethyl]phenyl]benzonitrile
CID 11655508
4-[4-(3-cyanophenyl)phenyl]-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]-N-ethylpiperidine-1-carboxamide
CID 11410213
3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(cyclopropylmethyl)piperidin-4-yl]methyl]phenyl]benzonitrile;ethane
CID 143014558
tert-butyl 4-[[4-(3-cyanophenyl)phenyl]-[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]methyl]piperidine-1-carboxylate
CID 11365345
3-[4-[(5-chloro-6-fluoro-1H-benzimidazol-2-yl)methoxy-[1-(5-hydroxypentyl)piperidin-4-yl]methyl]phenyl]benzonitrile
CID 11192244
3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile;methyl formate
CID 143014567
3-[4-[6-benzyl-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-(5,6-dichloro-1H-benzimidazol-2-yl)-6-azaspiro[2.5]octane-6-carboxylate;tert-butyl 2-[4-(3-cyanophenyl)phenyl]-2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octane-6-carboxylate;3-[4-[2-[5-fluoro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-6-azaspiro[2.5]octan-2-yl]phenyl]benzonitrile
CID 157333721
3-[4-[4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]-1-methylpiperidin-4-yl]phenyl]benzonitrile
CID 143014568
3-[4-[1-(cyclopropylmethyl)-4-[[(5,6-difluoro-1H-benzimidazol-2-yl)amino]methyl]piperidin-4-yl]phenyl]benzonitrile
CID 11352484
1-[[4-[4-(3-cyanophenyl)phenyl]piperidin-4-yl]methyl]-3-(3,5-dichlorophenyl)urea
CID 70906882
3-[4-[4-[[2-chloro-5-(trifluoromethyl)anilino]sulfanyloxymethyl]piperidin-4-yl]phenyl]benzonitrile
CID 142179776
1-[(5,6-dichloro-1H-benzimidazol-2-yl)methyl]cyclohexan-1-amine
CID 82003974

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile (CID 67219173) is 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C3(OCc4nc5cc(Cl)c(Cl)cc5[nH]4)CCNCC3)cc2)c1.
What is the InChIKey of 3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile?
The InChIKey is KALBMHVIRPHNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O/c27-21-13-23-24(14-22(21)28)32-25(31-23)16-33-26(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)methoxy]piperidin-4-yl]phenyl]benzonitrile?
3-[4-[4-[(5,6-dichloro-1H-benzimidazol-2-yl)methoxy]piperidin-4-yl]phenyl]benzonitrile has a molecular weight of 477.40 g/mol, XLogP of 6.20, 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)methoxy]piperidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 67219173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).