[4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone

C37H40F3N3O4 — CID 168866170

IUPAC[4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Oc2ccc(OCCN3CCCCC3)cc2)c2ccccc12)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIInChI=1S/C37H40F3N3O4/c38-37(39,40)27-46-30-10-8-28(9-11-30)26-42-20-22-43(23-21-42)36(44)34-16-17-35(33-7-3-2-6-32(33)34)47-31-14-12-29(13-15-31)45-25-24-41-18-4-1-5-19-41/h2-3,6-17H,1,4-5,18-27H2
InChIKeyHAAMYHYMOHOSHK-UHFFFAOYSA-N
MW647.74 g/mol
LogP7.40
Rot. Bonds11

About [4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone

[4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone (PubChem CID 168866170) has the molecular formula C37H40F3N3O4 and a molecular weight of 647.74 g/mol. Its IUPAC name is [4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
PubChem CID168866170
Molecular FormulaC37H40F3N3O4
Molecular Weight647.74 g/mol
Exact Mass647.30
IUPAC Name[4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Oc2ccc(OCCN3CCCCC3)cc2)c2ccccc12)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1
InChIInChI=1S/C37H40F3N3O4/c38-37(39,40)27-46-30-10-8-28(9-11-30)26-42-20-22-43(23-21-42)36(44)34-16-17-35(33-7-3-2-6-32(33)34)47-31-14-12-29(13-15-31)45-25-24-41-18-4-1-5-19-41/h2-3,6-17H,1,4-5,18-27H2
InChIKeyHAAMYHYMOHOSHK-UHFFFAOYSA-N
XLogP7.40
TPSA54.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.74
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2'-(Dimethylamino)ethyl)-1,2-dihydro-7-ethoxydibenz(de,h)isoquinoline-1,3-dione
CID 10522660
Fvxapsutpgihsl-uhfffaoysa-
CID 10740054
15-[2-(Dimethylamino)ethyl]-10-ethoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10090039
4-(6-hydroxy-1-(4-(2-(piperidin-1-yl)ethoxy)phenoxy)naphthalen-2-yl)-N,N-dimethylbenzamide
CID 11540768
1H-Xantheno(2,1,9-def)isoquinoline-1,3(2H)-dione, 2-(2-hydroxypropyl)-9-methoxy-
CID 21156136
Udhzliwnsduwdk-uhfffaoysa-
CID 11793938
naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 70687919
(S)-(3-((4-(tert-Butoxy)phenoxy)methyl)-6-fluoro-3,4-dihydroisoquinolin-2(1H)-yl)(naphthalen-1-yl)methanone
CID 91820666
2-(4-Methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)piperazin-1-yl]ethanone
CID 660576
15-[2-(Dimethylamino)ethyl]-4-ethoxy-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 10594815
14-[2-(Dimethylamino)ethyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,9,11,16(20),17-octaene-13,15-dione
CID 44430352
N-[[1-[2-[4-[1-(2-amino-2-oxoethoxy)-5,6,7,8-tetrahydronaphthalen-2-yl]piperidin-1-yl]ethyl]piperidin-4-yl]methyl]-4-[4-(trifluoromethyl)phenyl]benzamide
CID 44527047

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The IUPAC name of [4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone (CID 168866170) is [4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for [4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone is O=C(c1ccc(Oc2ccc(OCCN3CCCCC3)cc2)c2ccccc12)N1CCN(Cc2ccc(OCC(F)(F)F)cc2)CC1.
What is the InChIKey of [4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?
The InChIKey is HAAMYHYMOHOSHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F3N3O4/c38-37(39,40)27-46-30-10-8-28(9-11-30)26-42-20-22-43(23-21-42)36(44)34-16-17-35(33-7-3-2-6-32(33)34)47-31-14-12-29(13-15-31)45-25-24-41-18-4-1-5-19-41/h2-3,6-17H,1,4-5,18-27H2.
What are the key properties of [4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone?
[4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone has a molecular weight of 647.74 g/mol, XLogP of 7.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-piperidin-1-ylethoxy)phenoxy]naphthalen-1-yl]-[4-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 168866170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).