N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide

C32H33F3N4O4 — CID 42630426

IUPACN-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccncc2)CC1)c1cc2ccc(OC3CCN(c4ccc(OC(F)(F)F)cc4)CC3)cc2o1
InChIInChI=1S/C32H33F3N4O4/c33-32(34,35)43-27-5-2-25(3-6-27)39-17-11-26(12-18-39)41-28-4-1-23-19-30(42-29(23)20-28)31(40)37-24-9-15-38(16-10-24)21-22-7-13-36-14-8-22/h1-8,13-14,19-20,24,26H,9-12,15-18,21H2,(H,37,40)
InChIKeyDLTQOKRBEGIIAD-UHFFFAOYSA-N
MW594.63 g/mol
LogP6.17
Rot. Bonds8

About N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide

N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide (PubChem CID 42630426) has the molecular formula C32H33F3N4O4 and a molecular weight of 594.63 g/mol. Its IUPAC name is N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
PubChem CID42630426
Molecular FormulaC32H33F3N4O4
Molecular Weight594.63 g/mol
Exact Mass594.25
IUPAC NameN-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccncc2)CC1)c1cc2ccc(OC3CCN(c4ccc(OC(F)(F)F)cc4)CC3)cc2o1
InChIInChI=1S/C32H33F3N4O4/c33-32(34,35)43-27-5-2-25(3-6-27)39-17-11-26(12-18-39)41-28-4-1-23-19-30(42-29(23)20-28)31(40)37-24-9-15-38(16-10-24)21-22-7-13-36-14-8-22/h1-8,13-14,19-20,24,26H,9-12,15-18,21H2,(H,37,40)
InChIKeyDLTQOKRBEGIIAD-UHFFFAOYSA-N
XLogP6.17
TPSA80.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.63
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide (CID 42630426) is N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide is O=C(NC1CCN(Cc2ccncc2)CC1)c1cc2ccc(OC3CCN(c4ccc(OC(F)(F)F)cc4)CC3)cc2o1.
What is the InChIKey of N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?
The InChIKey is DLTQOKRBEGIIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O4/c33-32(34,35)43-27-5-2-25(3-6-27)39-17-11-26(12-18-39)41-28-4-1-23-19-30(42-29(23)20-28)31(40)37-24-9-15-38(16-10-24)21-22-7-13-36-14-8-22/h1-8,13-14,19-20,24,26H,9-12,15-18,21H2,(H,37,40).
What are the key properties of N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?
N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide has a molecular weight of 594.63 g/mol, XLogP of 6.17, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethoxy)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42630426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).