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

C34H36F3N3O3 — CID 58456960

IUPAC1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone
SMILESCc1c(C(=O)CC2CCN(Cc3cccnc3)CC2)oc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc12
InChIInChI=1S/C34H36F3N3O3/c1-23-30-9-8-29(42-28-12-17-40(18-13-28)27-6-4-26(5-7-27)34(35,36)37)20-32(30)43-33(23)31(41)19-24-10-15-39(16-11-24)22-25-3-2-14-38-21-25/h2-9,14,20-21,24,28H,10-13,15-19,22H2,1H3
InChIKeyYMXWDECVRVCELW-UHFFFAOYSA-N
MW591.67 g/mol
LogP7.69
Rot. Bonds8

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

1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone (PubChem CID 58456960) has the molecular formula C34H36F3N3O3 and a molecular weight of 591.67 g/mol. Its IUPAC name is 1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone
PubChem CID58456960
Molecular FormulaC34H36F3N3O3
Molecular Weight591.67 g/mol
Exact Mass591.27
IUPAC Name1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone
SMILESCc1c(C(=O)CC2CCN(Cc3cccnc3)CC2)oc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc12
InChIInChI=1S/C34H36F3N3O3/c1-23-30-9-8-29(42-28-12-17-40(18-13-28)27-6-4-26(5-7-27)34(35,36)37)20-32(30)43-33(23)31(41)19-24-10-15-39(16-11-24)22-25-3-2-14-38-21-25/h2-9,14,20-21,24,28H,10-13,15-19,22H2,1H3
InChIKeyYMXWDECVRVCELW-UHFFFAOYSA-N
XLogP7.69
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.67
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

{3-[2-(2,3-Difluoro-phenoxymethyl)-3-methyl-benzofuran-4-yloxy]-propyl}-pyridin-3-ylmethyl-amine
CID 491349
3-[[3-Methyl-2-[[2,3,4-Tris(Fluoranyl)phenoxy]methyl]-1-Benzofuran-4-Yl]oxy]-N-(Pyridin-3-Ylmethyl)propan-1-Amine
CID 491351
(3-Methyl-4-(3-(pyridin-3-ylmethylamino)propoxy)benzofuran-2-yl)(5-methylpyridin-2-yl)methanone
CID 500952
3-Pyridinemethanamine, N-[3-[[2-[(2-fluorophenoxy)methyl]-3-methyl-4-benzofuranyl]oxy]propyl]-
CID 491346
3-Pyridinemethanamine, N-[3-[[2-[(3-fluorophenoxy)methyl]-3-methyl-4-benzofuranyl]oxy]propyl]-
CID 491347
3-Pyridinemethanamine, N-[3-[[2-[(4-fluorophenoxy)methyl]-3-methyl-4-benzofuranyl]oxy]propyl]-
CID 491348
3-Pyridinemethanamine, N-[3-[[2-[(2,4-difluorophenoxy)methyl]-3-methyl-4-benzofuranyl]oxy]propyl]-
CID 491350
[3-Methyl-4-[3-(3-pyridylmethylamino)propoxy]benzofuran-2-yl]-(2-pyridyl)methanone
CID 500951
[3-Methyl-4-[3-(3-pyridylmethylamino)propoxy]benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridyl]methanone
CID 500953
[3-Methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-pyridin-3-ylmethanone
CID 44383355
2-(pyridin-3-ylmethyl)-2,3-dihydro-1H-naphtho[2',3':2,3]benzofuro[7,6-e][1,3]oxazine-7,12-dione
CID 1192788
(4Z)-4-[(3-fluorophenyl)methylidene]-12-[(pyridin-2-yl)methyl]-3,10-dioxa-12-azatricyclo[7.4.0.0^{2,6}]trideca-1(9),2(6),7-trien-5-one
CID 25282737

Frequently Asked Questions

What is the IUPAC name of 1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone (CID 58456960) is 1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone is Cc1c(C(=O)CC2CCN(Cc3cccnc3)CC2)oc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc12.
What is the InChIKey of 1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone?
The InChIKey is YMXWDECVRVCELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O3/c1-23-30-9-8-29(42-28-12-17-40(18-13-28)27-6-4-26(5-7-27)34(35,36)37)20-32(30)43-33(23)31(41)19-24-10-15-39(16-11-24)22-25-3-2-14-38-21-25/h2-9,14,20-21,24,28H,10-13,15-19,22H2,1H3.
What are the key properties of 1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone?
1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone has a molecular weight of 591.67 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-3-ylmethyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 58456960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).