[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone

C32H36FN5O — CID 20882871

IUPAC[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCN(c4nc5ccccc5n4Cc4ccccc4F)CC3)CC2)c1C
InChIInChI=1S/C32H36FN5O/c1-23-8-7-13-29(24(23)2)35-18-20-36(21-19-35)31(39)25-14-16-37(17-15-25)32-34-28-11-5-6-12-30(28)38(32)22-26-9-3-4-10-27(26)33/h3-13,25H,14-22H2,1-2H3
InChIKeyYXFWZUBRBAAAFL-UHFFFAOYSA-N
MW525.67 g/mol
LogP5.41
Rot. Bonds5

About [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone

[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone (PubChem CID 20882871) has the molecular formula C32H36FN5O and a molecular weight of 525.67 g/mol. Its IUPAC name is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone
PubChem CID20882871
Molecular FormulaC32H36FN5O
Molecular Weight525.67 g/mol
Exact Mass525.29
IUPAC Name[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)C3CCN(c4nc5ccccc5n4Cc4ccccc4F)CC3)CC2)c1C
InChIInChI=1S/C32H36FN5O/c1-23-8-7-13-29(24(23)2)35-18-20-36(21-19-35)31(39)25-14-16-37(17-15-25)32-34-28-11-5-6-12-30(28)38(32)22-26-9-3-4-10-27(26)33/h3-13,25H,14-22H2,1-2H3
InChIKeyYXFWZUBRBAAAFL-UHFFFAOYSA-N
XLogP5.41
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.67
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone?
The IUPAC name of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone (CID 20882871) is [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone is Cc1cccc(N2CCN(C(=O)C3CCN(c4nc5ccccc5n4Cc4ccccc4F)CC3)CC2)c1C.
What is the InChIKey of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone?
The InChIKey is YXFWZUBRBAAAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN5O/c1-23-8-7-13-29(24(23)2)35-18-20-36(21-19-35)31(39)25-14-16-37(17-15-25)32-34-28-11-5-6-12-30(28)38(32)22-26-9-3-4-10-27(26)33/h3-13,25H,14-22H2,1-2H3.
What are the key properties of [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone?
[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone has a molecular weight of 525.67 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]piperidin-4-yl]methanone is sourced from PubChem (CID 20882871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).