3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one

C26H19F6NO2 — CID 10005824

IUPAC3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one
SMILESCn1c(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C26H19F6NO2/c1-33-22(15-35-14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)24(33)34/h2-13H,14-15H2,1H3
InChIKeyVUMATGNDCCCSSB-UHFFFAOYSA-N
MW491.43 g/mol
LogP6.96
Rot. Bonds5

About 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one

3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one (PubChem CID 10005824) has the molecular formula C26H19F6NO2 and a molecular weight of 491.43 g/mol. Its IUPAC name is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one
PubChem CID10005824
Molecular FormulaC26H19F6NO2
Molecular Weight491.43 g/mol
Exact Mass491.13
IUPAC Name3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one
SMILESCn1c(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)c2ccccc2c1=O
InChIInChI=1S/C26H19F6NO2/c1-33-22(15-35-14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)24(33)34/h2-13H,14-15H2,1H3
InChIKeyVUMATGNDCCCSSB-UHFFFAOYSA-N
XLogP6.96
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.43
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one?
The IUPAC name of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one (CID 10005824) is 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one is Cn1c(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c(-c2ccccc2)c2ccccc2c1=O.
What is the InChIKey of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one?
The InChIKey is VUMATGNDCCCSSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F6NO2/c1-33-22(15-35-14-16-11-18(25(27,28)29)13-19(12-16)26(30,31)32)23(17-7-3-2-4-8-17)20-9-5-6-10-21(20)24(33)34/h2-13H,14-15H2,1H3.
What are the key properties of 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one?
3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one has a molecular weight of 491.43 g/mol, XLogP of 6.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-2-methyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 10005824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).