6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one

C25H28F3NO4 — CID 54259433

IUPAC6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CN1CCC(Oc3ccccc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C25H28F3NO4/c1-31-22-13-16-7-8-17(24(30)19(16)14-23(22)32-2)15-29-11-9-18(10-12-29)33-21-6-4-3-5-20(21)25(26,27)28/h3-6,13-14,17-18H,7-12,15H2,1-2H3
InChIKeyRCKYKMYWYNXYFV-UHFFFAOYSA-N
MW463.50 g/mol
LogP5.01
Rot. Bonds6

About 6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one

6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one (PubChem CID 54259433) has the molecular formula C25H28F3NO4 and a molecular weight of 463.50 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
PubChem CID54259433
Molecular FormulaC25H28F3NO4
Molecular Weight463.50 g/mol
Exact Mass463.20
IUPAC Name6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CN1CCC(Oc3ccccc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C25H28F3NO4/c1-31-22-13-16-7-8-17(24(30)19(16)14-23(22)32-2)15-29-11-9-18(10-12-29)33-21-6-4-3-5-20(21)25(26,27)28/h3-6,13-14,17-18H,7-12,15H2,1-2H3
InChIKeyRCKYKMYWYNXYFV-UHFFFAOYSA-N
XLogP5.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.50
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one with MolForge

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Related Compounds

1-Propanone, 1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenyl-1-pyrrolidinyl)-, hydrochloride (1:1)
CID 36302
Proroxan
CID 36303
CID 2893616
CID 2893616
1-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-3-(3,4-dihydroisoquinolin-2(1H)-yl)propan-1-one hydrochloride
CID 2894305
Ahr 5333
CID 173727
1-[4-[3-[4-[Bis(4-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 3082675
1-[4-[3-[4-[Bis(3-fluorophenyl)methyl]piperidin-1-yl]propoxy]-3-methoxyphenyl]ethanone
CID 10100719
6-phenylmethoxy-2-[2-(4-phenylpiperidin-1-yl)ethyl]-3,4-dihydro-2H-naphthalen-1-one
CID 10455882
1-[4-(3-{4-[Bis(4-fluorophenyl)methylidene]piperidin-1-yl}propoxy)-3-methoxyphenyl]ethan-1-one
CID 14407074
1-[4-[3-(4-Benzhydrylpiperidin-1-yl)propoxy]-3-methoxyphenyl]ethanone
CID 14407119
1-(4-{3-[4-(Hydroxy-diphenyl-methyl)-piperidin-1-yl]-propoxy}-3-methoxy-phenyl)-ethanone
CID 14407121
1-[4-[2-[4-[Bis(4-fluorophenyl)methyl]-1-piperidinyl]ethoxy]-3-methoxyphenyl]ethanone
CID 14407125

Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The IUPAC name of 6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one (CID 54259433) is 6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one.
What is the SMILES notation for 6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The canonical SMILES for 6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one is COc1cc2c(cc1OC)C(=O)C(CN1CCC(Oc3ccccc3C(F)(F)F)CC1)CC2.
What is the InChIKey of 6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one?
The InChIKey is RCKYKMYWYNXYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3NO4/c1-31-22-13-16-7-8-17(24(30)19(16)14-23(22)32-2)15-29-11-9-18(10-12-29)33-21-6-4-3-5-20(21)25(26,27)28/h3-6,13-14,17-18H,7-12,15H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one?
6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one has a molecular weight of 463.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]methyl]-3,4-dihydro-2H-naphthalen-1-one is sourced from PubChem (CID 54259433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).