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

C27H22F6N2O — CID 10458786

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C27H22F6N2O/c1-34(15-17-12-19(26(28,29)30)14-20(13-17)27(31,32)33)16-23-24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)25(36)35(23)2/h3-14H,15-16H2,1-2H3
InChIKeyIOACPIKKSGPKPW-UHFFFAOYSA-N
MW504.47 g/mol
LogP6.88
Rot. Bonds5

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

3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one (PubChem CID 10458786) has the molecular formula C27H22F6N2O and a molecular weight of 504.47 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one
PubChem CID10458786
Molecular FormulaC27H22F6N2O
Molecular Weight504.47 g/mol
Exact Mass504.16
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C
InChIInChI=1S/C27H22F6N2O/c1-34(15-17-12-19(26(28,29)30)14-20(13-17)27(31,32)33)16-23-24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)25(36)35(23)2/h3-14H,15-16H2,1-2H3
InChIKeyIOACPIKKSGPKPW-UHFFFAOYSA-N
XLogP6.88
TPSA25.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 56.88
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]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one (CID 10458786) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one?
The InChIKey is IOACPIKKSGPKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F6N2O/c1-34(15-17-12-19(26(28,29)30)14-20(13-17)27(31,32)33)16-23-24(18-8-4-3-5-9-18)21-10-6-7-11-22(21)25(36)35(23)2/h3-14H,15-16H2,1-2H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one?
3-[[[3,5-bis(trifluoromethyl)phenyl]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one has a molecular weight of 504.47 g/mol, XLogP of 6.88, 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]methyl-methylamino]methyl]-2-methyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 10458786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).