3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile

C35H32Cl2N4 — CID 11433168

IUPAC3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(CCc3nc4c(Cl)cc(Cl)cc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIInChI=1S/C35H32Cl2N4/c36-30-20-32(37)35-33(21-30)39-34(40-35)14-13-31(28-15-17-41(18-16-28)23-24-5-2-1-3-6-24)27-11-9-26(10-12-27)29-8-4-7-25(19-29)22-38/h1-12,19-21,28,31H,13-18,23H2,(H,39,40)
InChIKeyGAWJZFWFWAJWRF-UHFFFAOYSA-N
MW579.58 g/mol
LogP9.04
Rot. Bonds8

About 3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile

3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile (PubChem CID 11433168) has the molecular formula C35H32Cl2N4 and a molecular weight of 579.58 g/mol. Its IUPAC name is 3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile
PubChem CID11433168
Molecular FormulaC35H32Cl2N4
Molecular Weight579.58 g/mol
Exact Mass578.20
IUPAC Name3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(CCc3nc4c(Cl)cc(Cl)cc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1
InChIInChI=1S/C35H32Cl2N4/c36-30-20-32(37)35-33(21-30)39-34(40-35)14-13-31(28-15-17-41(18-16-28)23-24-5-2-1-3-6-24)27-11-9-26(10-12-27)29-8-4-7-25(19-29)22-38/h1-12,19-21,28,31H,13-18,23H2,(H,39,40)
InChIKeyGAWJZFWFWAJWRF-UHFFFAOYSA-N
XLogP9.04
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.58
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile (CID 11433168) is 3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C(CCc3nc4c(Cl)cc(Cl)cc4[nH]3)C3CCN(Cc4ccccc4)CC3)cc2)c1.
What is the InChIKey of 3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile?
The InChIKey is GAWJZFWFWAJWRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32Cl2N4/c36-30-20-32(37)35-33(21-30)39-34(40-35)14-13-31(28-15-17-41(18-16-28)23-24-5-2-1-3-6-24)27-11-9-26(10-12-27)29-8-4-7-25(19-29)22-38/h1-12,19-21,28,31H,13-18,23H2,(H,39,40).
What are the key properties of 3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile?
3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile has a molecular weight of 579.58 g/mol, XLogP of 9.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(1-benzylpiperidin-4-yl)-3-(4,6-dichloro-1H-benzimidazol-2-yl)propyl]phenyl]benzonitrile is sourced from PubChem (CID 11433168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).