N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide

C36H36F2N4O3 — CID 159102761

IUPACN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3cc4cc(CC(=O)C5CCN(Cc6ccc(F)c(F)c6)CC5)ccc4o3)CC2)cc1
InChIInChI=1S/C36H36F2N4O3/c37-31-7-5-27(18-32(31)38)23-41-13-9-28(10-14-41)33(43)19-26-6-8-34-29(17-26)20-35(45-34)36(44)40-30-11-15-42(16-12-30)22-25-3-1-24(21-39)2-4-25/h1-8,17-18,20,28,30H,9-16,19,22-23H2,(H,40,44)
InChIKeyKDMJKNVTTLJDDI-UHFFFAOYSA-N
MW610.71 g/mol
LogP6.00
Rot. Bonds9

About N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide

N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide (PubChem CID 159102761) has the molecular formula C36H36F2N4O3 and a molecular weight of 610.71 g/mol. Its IUPAC name is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide
PubChem CID159102761
Molecular FormulaC36H36F2N4O3
Molecular Weight610.71 g/mol
Exact Mass610.28
IUPAC NameN-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3cc4cc(CC(=O)C5CCN(Cc6ccc(F)c(F)c6)CC5)ccc4o3)CC2)cc1
InChIInChI=1S/C36H36F2N4O3/c37-31-7-5-27(18-32(31)38)23-41-13-9-28(10-14-41)33(43)19-26-6-8-34-29(17-26)20-35(45-34)36(44)40-30-11-15-42(16-12-30)22-25-3-1-24(21-39)2-4-25/h1-8,17-18,20,28,30H,9-16,19,22-23H2,(H,40,44)
InChIKeyKDMJKNVTTLJDDI-UHFFFAOYSA-N
XLogP6.00
TPSA89.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide (CID 159102761) is N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3cc4cc(CC(=O)C5CCN(Cc6ccc(F)c(F)c6)CC5)ccc4o3)CC2)cc1.
What is the InChIKey of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide?
The InChIKey is KDMJKNVTTLJDDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F2N4O3/c37-31-7-5-27(18-32(31)38)23-41-13-9-28(10-14-41)33(43)19-26-6-8-34-29(17-26)20-35(45-34)36(44)40-30-11-15-42(16-12-30)22-25-3-1-24(21-39)2-4-25/h1-8,17-18,20,28,30H,9-16,19,22-23H2,(H,40,44).
What are the key properties of N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide?
N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide has a molecular weight of 610.71 g/mol, XLogP of 6.00, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]-5-[2-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-2-oxoethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 159102761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).