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

C32H33F3N4O3 — CID 42630552

IUPACN-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccn2)CC1)c1cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2o1
InChIInChI=1S/C32H33F3N4O3/c33-32(34,35)23-5-7-26(8-6-23)39-17-12-27(13-18-39)41-28-9-4-22-19-30(42-29(22)20-28)31(40)37-24-10-15-38(16-11-24)21-25-3-1-2-14-36-25/h1-9,14,19-20,24,27H,10-13,15-18,21H2,(H,37,40)
InChIKeyNZRGQLTWFZUMKF-UHFFFAOYSA-N
MW578.64 g/mol
LogP6.29
Rot. Bonds7

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

N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide (PubChem CID 42630552) has the molecular formula C32H33F3N4O3 and a molecular weight of 578.64 g/mol. Its IUPAC name is N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
PubChem CID42630552
Molecular FormulaC32H33F3N4O3
Molecular Weight578.64 g/mol
Exact Mass578.25
IUPAC NameN-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
SMILESO=C(NC1CCN(Cc2ccccn2)CC1)c1cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2o1
InChIInChI=1S/C32H33F3N4O3/c33-32(34,35)23-5-7-26(8-6-23)39-17-12-27(13-18-39)41-28-9-4-22-19-30(42-29(22)20-28)31(40)37-24-10-15-38(16-11-24)21-25-3-1-2-14-36-25/h1-9,14,19-20,24,27H,10-13,15-18,21H2,(H,37,40)
InChIKeyNZRGQLTWFZUMKF-UHFFFAOYSA-N
XLogP6.29
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?
The IUPAC name of N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide (CID 42630552) is N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide is O=C(NC1CCN(Cc2ccccn2)CC1)c1cc2ccc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)cc2o1.
What is the InChIKey of N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?
The InChIKey is NZRGQLTWFZUMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N4O3/c33-32(34,35)23-5-7-26(8-6-23)39-17-12-27(13-18-39)41-28-9-4-22-19-30(42-29(22)20-28)31(40)37-24-10-15-38(16-11-24)21-25-3-1-2-14-36-25/h1-9,14,19-20,24,27H,10-13,15-18,21H2,(H,37,40).
What are the key properties of N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?
N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide has a molecular weight of 578.64 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(pyridin-2-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42630552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).