N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide

C38H41FN4O3 — CID 15870531

IUPACN-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide
SMILESCOc1ccc(C(CCN2CCC(O)(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CN(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C38H41FN4O3/c1-41(36(44)30-8-4-3-5-9-30)27-31(29-14-18-33(46-2)19-15-29)20-23-42-24-21-38(45,22-25-42)37-40-34-10-6-7-11-35(34)43(37)26-28-12-16-32(39)17-13-28/h3-19,31,45H,20-27H2,1-2H3
InChIKeyYUKVMKAGEHSCGY-UHFFFAOYSA-N
MW620.77 g/mol
LogP6.46
Rot. Bonds11

About N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide

N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide (PubChem CID 15870531) has the molecular formula C38H41FN4O3 and a molecular weight of 620.77 g/mol. Its IUPAC name is N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide
PubChem CID15870531
Molecular FormulaC38H41FN4O3
Molecular Weight620.77 g/mol
Exact Mass620.32
IUPAC NameN-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide
SMILESCOc1ccc(C(CCN2CCC(O)(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CN(C)C(=O)c2ccccc2)cc1
InChIInChI=1S/C38H41FN4O3/c1-41(36(44)30-8-4-3-5-9-30)27-31(29-14-18-33(46-2)19-15-29)20-23-42-24-21-38(45,22-25-42)37-40-34-10-6-7-11-35(34)43(37)26-28-12-16-32(39)17-13-28/h3-19,31,45H,20-27H2,1-2H3
InChIKeyYUKVMKAGEHSCGY-UHFFFAOYSA-N
XLogP6.46
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.77
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide?
The IUPAC name of N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide (CID 15870531) is N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide.
What is the SMILES notation for N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide?
The canonical SMILES for N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide is COc1ccc(C(CCN2CCC(O)(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)CN(C)C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide?
The InChIKey is YUKVMKAGEHSCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41FN4O3/c1-41(36(44)30-8-4-3-5-9-30)27-31(29-14-18-33(46-2)19-15-29)20-23-42-24-21-38(45,22-25-42)37-40-34-10-6-7-11-35(34)43(37)26-28-12-16-32(39)17-13-28/h3-19,31,45H,20-27H2,1-2H3.
What are the key properties of N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide?
N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide has a molecular weight of 620.77 g/mol, XLogP of 6.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-(4-methoxyphenyl)butyl]-N-methylbenzamide is sourced from PubChem (CID 15870531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).