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

C27H25Cl2N5 — CID 11260360

IUPAC3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)C3CCNCC3)cc2)c1
InChIInChI=1S/C27H25Cl2N5/c28-22-13-24-25(14-23(22)29)34-26(33-24)16-32-27(20-8-10-31-11-9-20)19-6-4-18(5-7-19)21-3-1-2-17(12-21)15-30/h1-7,12-14,20,27,31-32H,8-11,16H2,(H,33,34)
InChIKeyLTLVXPDRCOBJJV-UHFFFAOYSA-N
MW490.44 g/mol
LogP6.24
Rot. Bonds6

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

3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile (PubChem CID 11260360) has the molecular formula C27H25Cl2N5 and a molecular weight of 490.44 g/mol. Its IUPAC name is 3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile
PubChem CID11260360
Molecular FormulaC27H25Cl2N5
Molecular Weight490.44 g/mol
Exact Mass489.15
IUPAC Name3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)C3CCNCC3)cc2)c1
InChIInChI=1S/C27H25Cl2N5/c28-22-13-24-25(14-23(22)29)34-26(33-24)16-32-27(20-8-10-31-11-9-20)19-6-4-18(5-7-19)21-3-1-2-17(12-21)15-30/h1-7,12-14,20,27,31-32H,8-11,16H2,(H,33,34)
InChIKeyLTLVXPDRCOBJJV-UHFFFAOYSA-N
XLogP6.24
TPSA76.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.44
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile (CID 11260360) is 3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile is N#Cc1cccc(-c2ccc(C(NCc3nc4cc(Cl)c(Cl)cc4[nH]3)C3CCNCC3)cc2)c1.
What is the InChIKey of 3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile?
The InChIKey is LTLVXPDRCOBJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl2N5/c28-22-13-24-25(14-23(22)29)34-26(33-24)16-32-27(20-8-10-31-11-9-20)19-6-4-18(5-7-19)21-3-1-2-17(12-21)15-30/h1-7,12-14,20,27,31-32H,8-11,16H2,(H,33,34).
What are the key properties of 3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile?
3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile has a molecular weight of 490.44 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(5,6-dichloro-1H-benzimidazol-2-yl)methylamino]-piperidin-4-ylmethyl]phenyl]benzonitrile is sourced from PubChem (CID 11260360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).