3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one

C28H24F6N2O — CID 10459262

IUPAC3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one
SMILESCc1cc2c(-c3ccccc3)c(CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2cc1C
InChIInChI=1S/C28H24F6N2O/c1-16-9-22-23(10-17(16)2)26(37)36(3)24(25(22)19-7-5-4-6-8-19)15-35-14-18-11-20(27(29,30)31)13-21(12-18)28(32,33)34/h4-13,35H,14-15H2,1-3H3
InChIKeyXTYCUJXOJHSJKH-UHFFFAOYSA-N
MW518.50 g/mol
LogP7.15
Rot. Bonds5

About 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one

3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one (PubChem CID 10459262) has the molecular formula C28H24F6N2O and a molecular weight of 518.50 g/mol. Its IUPAC name is 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one
PubChem CID10459262
Molecular FormulaC28H24F6N2O
Molecular Weight518.50 g/mol
Exact Mass518.18
IUPAC Name3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one
SMILESCc1cc2c(-c3ccccc3)c(CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2cc1C
InChIInChI=1S/C28H24F6N2O/c1-16-9-22-23(10-17(16)2)26(37)36(3)24(25(22)19-7-5-4-6-8-19)15-35-14-18-11-20(27(29,30)31)13-21(12-18)28(32,33)34/h4-13,35H,14-15H2,1-3H3
InChIKeyXTYCUJXOJHSJKH-UHFFFAOYSA-N
XLogP7.15
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.50
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N'-dicyclohexyl-2,6-naphthalenedicarboxamide
CID 21987656
N-(1-benzylpiperidin-4-yl)naphthalene-2-carboxamide
CID 16725912
N-[1-(2-phenylethyl)piperidin-4-yl]naphthalene-2-carboxamide
CID 35296170
(S)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 11220185
(R)-N-isobutyl-N-(pyrrolidin-3-yl)-2-naphthamide
CID 11323940
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
Substituted Benzamide Derivative, 2
CID 44236114
Teijin-lead_cmp_5
CID 44353447
(2,6-Dimethyl-phenyl)-(4-methyl-4-{3-methyl-4-[1-(4-trifluoromethyl-phenyl)-ethyl]-piperazin-1-yl}-piperidin-1-yl)-methanone
CID 456375
N,2-Dimethyl-N-[3,5-bis(trifluoromethyl)benzyl]-1-oxo-4-(4-fluorophenyl)-1,2-dihydroisoquinoline-3-carboxamide
CID 9984665
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
N,N-Diethyl-4-(naphthalen-1-yl-piperidin-4-ylidene-methyl)-benzamide
CID 10620902

Frequently Asked Questions

What is the IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one?
The IUPAC name of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one (CID 10459262) is 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one?
The canonical SMILES for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one is Cc1cc2c(-c3ccccc3)c(CNCc3cc(C(F)(F)F)cc(C(F)(F)F)c3)n(C)c(=O)c2cc1C.
What is the InChIKey of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one?
The InChIKey is XTYCUJXOJHSJKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F6N2O/c1-16-9-22-23(10-17(16)2)26(37)36(3)24(25(22)19-7-5-4-6-8-19)15-35-14-18-11-20(27(29,30)31)13-21(12-18)28(32,33)34/h4-13,35H,14-15H2,1-3H3.
What are the key properties of 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one?
3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one has a molecular weight of 518.50 g/mol, XLogP of 7.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3,5-bis(trifluoromethyl)phenyl]methylamino]methyl]-2,6,7-trimethyl-4-phenylisoquinolin-1-one is sourced from PubChem (CID 10459262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).