N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide

C27H20F6N2O2 — CID 10006814

IUPACN-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCN(Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H20F6N2O2/c1-34(24(36)17-12-18(26(28,29)30)14-19(13-17)27(31,32)33)15-22-23(16-8-4-3-5-9-16)20-10-6-7-11-21(20)25(37)35(22)2/h3-14H,15H2,1-2H3
InChIKeyMAWOCXJZISUBGV-UHFFFAOYSA-N
MW518.46 g/mol
LogP6.52
Rot. Bonds4

About N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide

N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 10006814) has the molecular formula C27H20F6N2O2 and a molecular weight of 518.46 g/mol. Its IUPAC name is N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID10006814
Molecular FormulaC27H20F6N2O2
Molecular Weight518.46 g/mol
Exact Mass518.14
IUPAC NameN-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESCN(Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H20F6N2O2/c1-34(24(36)17-12-18(26(28,29)30)14-19(13-17)27(31,32)33)15-22-23(16-8-4-3-5-9-16)20-10-6-7-11-21(20)25(37)35(22)2/h3-14H,15H2,1-2H3
InChIKeyMAWOCXJZISUBGV-UHFFFAOYSA-N
XLogP6.52
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.46
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide with MolForge

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Related Compounds

Bunaftine
CID 36131
3-(Aminomethyl)-2-(2-methylpropyl)-1-oxo-4-phenylisoquinoline-6-carboxamide;hydrochloride
CID 22175262
(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
[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 489814
4-(2-Phenylethyl)piperazinyl 3-(trifluoromethyl)phenyl ketone
CID 1245665
1-[(2R)-4-benzoyl-2-methyl-piperazin-1-yl]-2-(2-naphthyl)ethane-1,2-dione
CID 5280315
5-Methyl-3-[4-(Piperazin-1-Ylmethyl)phenyl]isoquinolin-1(2h)-One
CID 71737385
4-fluoro-N-[[(2S)-1-(2-phenylbenzoyl)piperidin-2-yl]methyl]benzamide
CID 56683775
1-(4-Benzoylpiperazin-1-yl)-2-(1-naphthyl)ethane-1,2-dione
CID 5280312
N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-(trifluoromethyl)benzamide
CID 16292621
1-Methyl-4-(1-naphthoyl)-1,4-diazepane
CID 17127021

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide (CID 10006814) is N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide is CN(Cc1c(-c2ccccc2)c2ccccc2c(=O)n1C)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is MAWOCXJZISUBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F6N2O2/c1-34(24(36)17-12-18(26(28,29)30)14-19(13-17)27(31,32)33)15-22-23(16-8-4-3-5-9-16)20-10-6-7-11-21(20)25(37)35(22)2/h3-14H,15H2,1-2H3.
What are the key properties of N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide?
N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 518.46 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(2-methyl-1-oxo-4-phenylisoquinolin-3-yl)methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 10006814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).