naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

C28H22F3NO3 — CID 70687919

IUPACnaphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H22F3NO3/c29-28(30,31)35-24-14-12-23(13-15-24)34-18-22-16-20-7-1-2-8-21(20)17-32(22)27(33)26-11-5-9-19-6-3-4-10-25(19)26/h1-15,22H,16-18H2
InChIKeyHIPJBDWYTGOGHR-UHFFFAOYSA-N
MW477.48 g/mol
LogP6.38
Rot. Bonds5

About naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone

naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 70687919) has the molecular formula C28H22F3NO3 and a molecular weight of 477.48 g/mol. Its IUPAC name is naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Namenaphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID70687919
Molecular FormulaC28H22F3NO3
Molecular Weight477.48 g/mol
Exact Mass477.16
IUPAC Namenaphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESO=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C28H22F3NO3/c29-28(30,31)35-24-14-12-23(13-15-24)34-18-22-16-20-7-1-2-8-21(20)17-32(22)27(33)26-11-5-9-19-6-3-4-10-25(19)26/h1-15,22H,16-18H2
InChIKeyHIPJBDWYTGOGHR-UHFFFAOYSA-N
XLogP6.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.48
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 70687919) is naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is O=C(c1cccc2ccccc12)N1Cc2ccccc2CC1COc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is HIPJBDWYTGOGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3NO3/c29-28(30,31)35-24-14-12-23(13-15-24)34-18-22-16-20-7-1-2-8-21(20)17-32(22)27(33)26-11-5-9-19-6-3-4-10-25(19)26/h1-15,22H,16-18H2.
What are the key properties of naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 477.48 g/mol, XLogP of 6.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-yl-[3-[[4-(trifluoromethoxy)phenoxy]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 70687919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).