1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole

C31H28ClN3 — CID 24745173

IUPAC1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole
SMILESClc1ccc(C(c2ccccc2)(c2ccc(CN3CCCC3)cc2)n2cnc3ccccc32)cc1
InChIInChI=1S/C31H28ClN3/c32-28-18-16-27(17-19-28)31(25-8-2-1-3-9-25,35-23-33-29-10-4-5-11-30(29)35)26-14-12-24(13-15-26)22-34-20-6-7-21-34/h1-5,8-19,23H,6-7,20-22H2
InChIKeySWFAHZAPBCRHPH-UHFFFAOYSA-N
MW478.04 g/mol
LogP7.13
Rot. Bonds6

About 1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole

1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole (PubChem CID 24745173) has the molecular formula C31H28ClN3 and a molecular weight of 478.04 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole.

Molecular Properties

Compound Name1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole
PubChem CID24745173
Molecular FormulaC31H28ClN3
Molecular Weight478.04 g/mol
Exact Mass477.20
IUPAC Name1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole
SMILESClc1ccc(C(c2ccccc2)(c2ccc(CN3CCCC3)cc2)n2cnc3ccccc32)cc1
InChIInChI=1S/C31H28ClN3/c32-28-18-16-27(17-19-28)31(25-8-2-1-3-9-25,35-23-33-29-10-4-5-11-30(29)35)26-14-12-24(13-15-26)22-34-20-6-7-21-34/h1-5,8-19,23H,6-7,20-22H2
InChIKeySWFAHZAPBCRHPH-UHFFFAOYSA-N
XLogP7.13
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.04
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole?
The IUPAC name of 1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole (CID 24745173) is 1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole.
What is the SMILES notation for 1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole?
The canonical SMILES for 1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole is Clc1ccc(C(c2ccccc2)(c2ccc(CN3CCCC3)cc2)n2cnc3ccccc32)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole?
The InChIKey is SWFAHZAPBCRHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClN3/c32-28-18-16-27(17-19-28)31(25-8-2-1-3-9-25,35-23-33-29-10-4-5-11-30(29)35)26-14-12-24(13-15-26)22-34-20-6-7-21-34/h1-5,8-19,23H,6-7,20-22H2.
What are the key properties of 1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole?
1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole has a molecular weight of 478.04 g/mol, XLogP of 7.13, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)-phenyl-[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]benzimidazole is sourced from PubChem (CID 24745173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).