6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal

C29H32FN3O2 — CID 142821262

IUPAC6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal
SMILESCN1CCC(c2ccccc2)(c2nc3ccc(F)cc3[nH]2)CC1.COc1ccc(CCC=O)cc1
InChIInChI=1S/C19H20FN3.C10H12O2/c1-23-11-9-19(10-12-23,14-5-3-2-4-6-14)18-21-16-8-7-15(20)13-17(16)22-18;1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8,13H,9-12H2,1H3,(H,21,22);4-8H,2-3H2,1H3
InChIKeyMLZNCCSJRWRIIE-UHFFFAOYSA-N
MW473.59 g/mol
LogP5.54
Rot. Bonds6

About 6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal

6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal (PubChem CID 142821262) has the molecular formula C29H32FN3O2 and a molecular weight of 473.59 g/mol. Its IUPAC name is 6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal.

Molecular Properties

Compound Name6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal
PubChem CID142821262
Molecular FormulaC29H32FN3O2
Molecular Weight473.59 g/mol
Exact Mass473.25
IUPAC Name6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal
SMILESCN1CCC(c2ccccc2)(c2nc3ccc(F)cc3[nH]2)CC1.COc1ccc(CCC=O)cc1
InChIInChI=1S/C19H20FN3.C10H12O2/c1-23-11-9-19(10-12-23,14-5-3-2-4-6-14)18-21-16-8-7-15(20)13-17(16)22-18;1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8,13H,9-12H2,1H3,(H,21,22);4-8H,2-3H2,1H3
InChIKeyMLZNCCSJRWRIIE-UHFFFAOYSA-N
XLogP5.54
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.59
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal?
The IUPAC name of 6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal (CID 142821262) is 6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal.
What is the SMILES notation for 6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal?
The canonical SMILES for 6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal is CN1CCC(c2ccccc2)(c2nc3ccc(F)cc3[nH]2)CC1.COc1ccc(CCC=O)cc1.
What is the InChIKey of 6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal?
The InChIKey is MLZNCCSJRWRIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3.C10H12O2/c1-23-11-9-19(10-12-23,14-5-3-2-4-6-14)18-21-16-8-7-15(20)13-17(16)22-18;1-12-10-6-4-9(5-7-10)3-2-8-11/h2-8,13H,9-12H2,1H3,(H,21,22);4-8H,2-3H2,1H3.
What are the key properties of 6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal?
6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal has a molecular weight of 473.59 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-(1-methyl-4-phenylpiperidin-4-yl)-1H-benzimidazole;3-(4-methoxyphenyl)propanal is sourced from PubChem (CID 142821262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).