N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

C36H36F3N5O4 — CID 140662200

IUPACN-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3cc4cc(-c5cc(OC(F)(F)F)ccc5CNC(=O)C5CCNCC5)ccc4o3)CC2)cc1
InChIInChI=1S/C36H36F3N5O4/c37-36(38,39)48-30-7-5-27(21-42-34(45)25-9-13-41-14-10-25)31(19-30)26-6-8-32-28(17-26)18-33(47-32)35(46)43-29-11-15-44(16-12-29)22-24-3-1-23(20-40)2-4-24/h1-8,17-19,25,29,41H,9-16,21-22H2,(H,42,45)(H,43,46)
InChIKeyCVAQVLROFGXHBK-UHFFFAOYSA-N
MW659.71 g/mol
LogP5.88
Rot. Bonds9

About N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide

N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (PubChem CID 140662200) has the molecular formula C36H36F3N5O4 and a molecular weight of 659.71 g/mol. Its IUPAC name is N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
PubChem CID140662200
Molecular FormulaC36H36F3N5O4
Molecular Weight659.71 g/mol
Exact Mass659.27
IUPAC NameN-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
SMILESN#Cc1ccc(CN2CCC(NC(=O)c3cc4cc(-c5cc(OC(F)(F)F)ccc5CNC(=O)C5CCNCC5)ccc4o3)CC2)cc1
InChIInChI=1S/C36H36F3N5O4/c37-36(38,39)48-30-7-5-27(21-42-34(45)25-9-13-41-14-10-25)31(19-30)26-6-8-32-28(17-26)18-33(47-32)35(46)43-29-11-15-44(16-12-29)22-24-3-1-23(20-40)2-4-24/h1-8,17-19,25,29,41H,9-16,21-22H2,(H,42,45)(H,43,46)
InChIKeyCVAQVLROFGXHBK-UHFFFAOYSA-N
XLogP5.88
TPSA119.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.71
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The IUPAC name of N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide (CID 140662200) is N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is N#Cc1ccc(CN2CCC(NC(=O)c3cc4cc(-c5cc(OC(F)(F)F)ccc5CNC(=O)C5CCNCC5)ccc4o3)CC2)cc1.
What is the InChIKey of N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
The InChIKey is CVAQVLROFGXHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F3N5O4/c37-36(38,39)48-30-7-5-27(21-42-34(45)25-9-13-41-14-10-25)31(19-30)26-6-8-32-28(17-26)18-33(47-32)35(46)43-29-11-15-44(16-12-29)22-24-3-1-23(20-40)2-4-24/h1-8,17-19,25,29,41H,9-16,21-22H2,(H,42,45)(H,43,46).
What are the key properties of N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide?
N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide has a molecular weight of 659.71 g/mol, XLogP of 5.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[2-[[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamoyl]-1-benzofuran-5-yl]-4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 140662200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).