3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide

C33H35F3N4O3 — CID 42629817

IUPAC3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCN(Cc3cccnc3)CC2)oc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc12
InChIInChI=1S/C33H35F3N4O3/c1-22-29-9-8-28(42-27-12-17-40(18-13-27)26-6-4-24(5-7-26)33(34,35)36)19-30(29)43-31(22)32(41)38-25-10-15-39(16-11-25)21-23-3-2-14-37-20-23/h2-9,14,19-20,25,27H,10-13,15-18,21H2,1H3,(H,38,41)
InChIKeyHRIMTNDWGXKPPD-UHFFFAOYSA-N
MW592.66 g/mol
LogP6.60
Rot. Bonds7

About 3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide

3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide (PubChem CID 42629817) has the molecular formula C33H35F3N4O3 and a molecular weight of 592.66 g/mol. Its IUPAC name is 3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
PubChem CID42629817
Molecular FormulaC33H35F3N4O3
Molecular Weight592.66 g/mol
Exact Mass592.27
IUPAC Name3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)NC2CCN(Cc3cccnc3)CC2)oc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc12
InChIInChI=1S/C33H35F3N4O3/c1-22-29-9-8-28(42-27-12-17-40(18-13-27)26-6-4-24(5-7-26)33(34,35)36)19-30(29)43-31(22)32(41)38-25-10-15-39(16-11-25)21-23-3-2-14-37-20-23/h2-9,14,19-20,25,27H,10-13,15-18,21H2,1H3,(H,38,41)
InChIKeyHRIMTNDWGXKPPD-UHFFFAOYSA-N
XLogP6.60
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.66
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?
The IUPAC name of 3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide (CID 42629817) is 3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?
The canonical SMILES for 3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide is Cc1c(C(=O)NC2CCN(Cc3cccnc3)CC2)oc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc12.
What is the InChIKey of 3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?
The InChIKey is HRIMTNDWGXKPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O3/c1-22-29-9-8-28(42-27-12-17-40(18-13-27)26-6-4-24(5-7-26)33(34,35)36)19-30(29)43-31(22)32(41)38-25-10-15-39(16-11-25)21-23-3-2-14-37-20-23/h2-9,14,19-20,25,27H,10-13,15-18,21H2,1H3,(H,38,41).
What are the key properties of 3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide?
3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide has a molecular weight of 592.66 g/mol, XLogP of 6.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide is sourced from PubChem (CID 42629817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).