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

C34H36F3N3O3 — CID 58456760

IUPAC1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone
SMILESCc1c(C(=O)CC2CCN(Cc3ccncc3)CC2)oc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc12
InChIInChI=1S/C34H36F3N3O3/c1-23-30-7-6-29(42-28-12-18-40(19-13-28)27-4-2-26(3-5-27)34(35,36)37)21-32(30)43-33(23)31(41)20-24-10-16-39(17-11-24)22-25-8-14-38-15-9-25/h2-9,14-15,21,24,28H,10-13,16-20,22H2,1H3
InChIKeyQBANKXRGDPEQGZ-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-4-ylmethyl)piperidin-4-yl]ethanone

1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone (PubChem CID 58456760) 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-4-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-4-ylmethyl)piperidin-4-yl]ethanone
PubChem CID58456760
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-4-ylmethyl)piperidin-4-yl]ethanone
SMILESCc1c(C(=O)CC2CCN(Cc3ccncc3)CC2)oc2cc(OC3CCN(c4ccc(C(F)(F)F)cc4)CC3)ccc12
InChIInChI=1S/C34H36F3N3O3/c1-23-30-7-6-29(42-28-12-18-40(19-13-28)27-4-2-26(3-5-27)34(35,36)37)21-32(30)43-33(23)31(41)20-24-10-16-39(17-11-24)22-25-8-14-38-15-9-25/h2-9,14-15,21,24,28H,10-13,16-20,22H2,1H3
InChIKeyQBANKXRGDPEQGZ-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-Methyl-4-[3-(3-pyridylmethylamino)propoxy]benzofuran-2-yl]-[3-(trifluoromethyl)-2-pyridyl]methanone
CID 500953
(2Z)-2-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-propoxy-1-benzofuran-3-one chloride
CID 49865016
(2Z)-2-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-propoxy-1-benzofuran-3-one chloride
CID 49865066
(2Z)-2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-6-propoxy-1-benzofuran-3-one bromide
CID 49865068
(2Z)-6-ethoxy-2-[[1-[(2-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1-benzofuran-3-one chloride
CID 49865128
(2Z)-6-ethoxy-2-[[1-[(3-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1-benzofuran-3-one chloride
CID 49865130
(2Z)-6-ethoxy-2-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1-benzofuran-3-one bromide
CID 49865132
(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
[3-Methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-phenylmethanone
CID 44383353
2-Fluoro-4-[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]pyridine
CID 145957824
8-(2-Fluorophenyl)-2-(pyridin-3-ylmethylidene)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 72171318
2-[(4-Methoxyphenyl)methylidene]-8-(pyridin-4-ylmethyl)-7,9-dihydrofuro[2,3-f][1,3]benzoxazin-3-one
CID 72169967

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-4-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-4-ylmethyl)piperidin-4-yl]ethanone (CID 58456760) is 1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-4-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-4-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-4-ylmethyl)piperidin-4-yl]ethanone is Cc1c(C(=O)CC2CCN(Cc3ccncc3)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-4-ylmethyl)piperidin-4-yl]ethanone?
The InChIKey is QBANKXRGDPEQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F3N3O3/c1-23-30-7-6-29(42-28-12-18-40(19-13-28)27-4-2-26(3-5-27)34(35,36)37)21-32(30)43-33(23)31(41)20-24-10-16-39(17-11-24)22-25-8-14-38-15-9-25/h2-9,14-15,21,24,28H,10-13,16-20,22H2,1H3.
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-4-ylmethyl)piperidin-4-yl]ethanone?
1-[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-yl]-2-[1-(pyridin-4-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-4-ylmethyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 58456760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).