N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide

C40H45FN4O5 — CID 56983090

IUPACN-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide
SMILESCOc1cc(C(=O)NCC(CCN2CCC(O)(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c2ccccc2)c(C)c(OC)c1OC
InChIInChI=1S/C40H45FN4O5/c1-27-32(24-35(48-2)37(50-4)36(27)49-3)38(46)42-25-30(29-10-6-5-7-11-29)18-21-44-22-19-40(47,20-23-44)39-43-33-12-8-9-13-34(33)45(39)26-28-14-16-31(41)17-15-28/h5-17,24,30,47H,18-23,25-26H2,1-4H3,(H,42,46)
InChIKeyQKJJHDVWMGHDGN-UHFFFAOYSA-N
MW680.82 g/mol
LogP6.45
Rot. Bonds13

About N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide

N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide (PubChem CID 56983090) has the molecular formula C40H45FN4O5 and a molecular weight of 680.82 g/mol. Its IUPAC name is N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide
PubChem CID56983090
Molecular FormulaC40H45FN4O5
Molecular Weight680.82 g/mol
Exact Mass680.34
IUPAC NameN-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide
SMILESCOc1cc(C(=O)NCC(CCN2CCC(O)(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c2ccccc2)c(C)c(OC)c1OC
InChIInChI=1S/C40H45FN4O5/c1-27-32(24-35(48-2)37(50-4)36(27)49-3)38(46)42-25-30(29-10-6-5-7-11-29)18-21-44-22-19-40(47,20-23-44)39-43-33-12-8-9-13-34(33)45(39)26-28-14-16-31(41)17-15-28/h5-17,24,30,47H,18-23,25-26H2,1-4H3,(H,42,46)
InChIKeyQKJJHDVWMGHDGN-UHFFFAOYSA-N
XLogP6.45
TPSA98.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.82
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide?
The IUPAC name of N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide (CID 56983090) is N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide.
What is the SMILES notation for N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide?
The canonical SMILES for N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide is COc1cc(C(=O)NCC(CCN2CCC(O)(c3nc4ccccc4n3Cc3ccc(F)cc3)CC2)c2ccccc2)c(C)c(OC)c1OC.
What is the InChIKey of N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide?
The InChIKey is QKJJHDVWMGHDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45FN4O5/c1-27-32(24-35(48-2)37(50-4)36(27)49-3)38(46)42-25-30(29-10-6-5-7-11-29)18-21-44-22-19-40(47,20-23-44)39-43-33-12-8-9-13-34(33)45(39)26-28-14-16-31(41)17-15-28/h5-17,24,30,47H,18-23,25-26H2,1-4H3,(H,42,46).
What are the key properties of N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide?
N-[4-[4-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]-4-hydroxypiperidin-1-yl]-2-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide has a molecular weight of 680.82 g/mol, XLogP of 6.45, 13 rotatable bonds, 2 hydrogen bond donors, and 8 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-phenylbutyl]-3,4,5-trimethoxy-2-methylbenzamide is sourced from PubChem (CID 56983090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).