[(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone

C35H34FN3O2 — CID 86755702

IUPAC[(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](Oc3nc4ccccc4n3Cc3ccc(F)cc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C35H34FN3O2/c1-24-18-25(2)20-28(19-24)34(40)38-17-16-31(22-30(38)21-26-8-4-3-5-9-26)41-35-37-32-10-6-7-11-33(32)39(35)23-27-12-14-29(36)15-13-27/h3-15,18-20,30-31H,16-17,21-23H2,1-2H3/t30-,31-/m0/s1
InChIKeyJVMKILYFMZFKQM-CONSDPRKSA-N
MW547.67 g/mol
LogP7.14
Rot. Bonds7

About [(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone

[(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone (PubChem CID 86755702) has the molecular formula C35H34FN3O2 and a molecular weight of 547.67 g/mol. Its IUPAC name is [(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone.

Molecular Properties

Compound Name[(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone
PubChem CID86755702
Molecular FormulaC35H34FN3O2
Molecular Weight547.67 g/mol
Exact Mass547.26
IUPAC Name[(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone
SMILESCc1cc(C)cc(C(=O)N2CC[C@H](Oc3nc4ccccc4n3Cc3ccc(F)cc3)C[C@@H]2Cc2ccccc2)c1
InChIInChI=1S/C35H34FN3O2/c1-24-18-25(2)20-28(19-24)34(40)38-17-16-31(22-30(38)21-26-8-4-3-5-9-26)41-35-37-32-10-6-7-11-33(32)39(35)23-27-12-14-29(36)15-13-27/h3-15,18-20,30-31H,16-17,21-23H2,1-2H3/t30-,31-/m0/s1
InChIKeyJVMKILYFMZFKQM-CONSDPRKSA-N
XLogP7.14
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The IUPAC name of [(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone (CID 86755702) is [(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone.
What is the SMILES notation for [(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The canonical SMILES for [(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone is Cc1cc(C)cc(C(=O)N2CC[C@H](Oc3nc4ccccc4n3Cc3ccc(F)cc3)C[C@@H]2Cc2ccccc2)c1.
What is the InChIKey of [(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone?
The InChIKey is JVMKILYFMZFKQM-CONSDPRKSA-N. The full InChI is InChI=1S/C35H34FN3O2/c1-24-18-25(2)20-28(19-24)34(40)38-17-16-31(22-30(38)21-26-8-4-3-5-9-26)41-35-37-32-10-6-7-11-33(32)39(35)23-27-12-14-29(36)15-13-27/h3-15,18-20,30-31H,16-17,21-23H2,1-2H3/t30-,31-/m0/s1.
What are the key properties of [(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone?
[(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone has a molecular weight of 547.67 g/mol, XLogP of 7.14, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-2-benzyl-4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]oxypiperidin-1-yl]-(3,5-dimethylphenyl)methanone is sourced from PubChem (CID 86755702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).