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

C30H28Cl2N4O — CID 11283992

IUPAC3-[4-[1-(cyclopropylmethyl)-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)CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C30H28Cl2N4O/c31-25-15-27-28(16-26(25)32)35-29(34-27)37-19-30(10-12-36(13-11-30)18-20-4-5-20)24-8-6-22(7-9-24)23-3-1-2-21(14-23)17-33/h1-3,6-9,14-16,20H,4-5,10-13,18-19H2,(H,34,35)
InChIKeyPJNZXDKIUWSPPL-UHFFFAOYSA-N
MW531.49 g/mol
LogP7.23
Rot. Bonds7

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

3-[4-[1-(cyclopropylmethyl)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile (PubChem CID 11283992) has the molecular formula C30H28Cl2N4O and a molecular weight of 531.49 g/mol. Its IUPAC name is 3-[4-[1-(cyclopropylmethyl)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[1-(cyclopropylmethyl)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile
PubChem CID11283992
Molecular FormulaC30H28Cl2N4O
Molecular Weight531.49 g/mol
Exact Mass530.16
IUPAC Name3-[4-[1-(cyclopropylmethyl)-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)CCN(CC4CC4)CC3)cc2)c1
InChIInChI=1S/C30H28Cl2N4O/c31-25-15-27-28(16-26(25)32)35-29(34-27)37-19-30(10-12-36(13-11-30)18-20-4-5-20)24-8-6-22(7-9-24)23-3-1-2-21(14-23)17-33/h1-3,6-9,14-16,20H,4-5,10-13,18-19H2,(H,34,35)
InChIKeyPJNZXDKIUWSPPL-UHFFFAOYSA-N
XLogP7.23
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.49
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(cyclopropylmethyl)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 3-[4-[1-(cyclopropylmethyl)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile (CID 11283992) is 3-[4-[1-(cyclopropylmethyl)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[1-(cyclopropylmethyl)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[1-(cyclopropylmethyl)-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)CCN(CC4CC4)CC3)cc2)c1.
What is the InChIKey of 3-[4-[1-(cyclopropylmethyl)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile?
The InChIKey is PJNZXDKIUWSPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2N4O/c31-25-15-27-28(16-26(25)32)35-29(34-27)37-19-30(10-12-36(13-11-30)18-20-4-5-20)24-8-6-22(7-9-24)23-3-1-2-21(14-23)17-33/h1-3,6-9,14-16,20H,4-5,10-13,18-19H2,(H,34,35).
What are the key properties of 3-[4-[1-(cyclopropylmethyl)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile?
3-[4-[1-(cyclopropylmethyl)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile has a molecular weight of 531.49 g/mol, XLogP of 7.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(cyclopropylmethyl)-4-[(5,6-dichloro-1H-benzimidazol-2-yl)oxymethyl]piperidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 11283992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).