2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C17H19F6N3O — CID 118396251

IUPAC2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC1CN(c2ccc(C(F)(F)F)c3c2CN(C(=O)C(F)(F)F)CC3)CCN1
InChIInChI=1S/C17H19F6N3O/c1-10-8-25(7-5-24-10)14-3-2-13(16(18,19)20)11-4-6-26(9-12(11)14)15(27)17(21,22)23/h2-3,10,24H,4-9H2,1H3
InChIKeyYXZDYZDLQPVFTG-UHFFFAOYSA-N
MW395.35 g/mol
LogP2.95
Rot. Bonds1

About 2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 118396251) has the molecular formula C17H19F6N3O and a molecular weight of 395.35 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID118396251
Molecular FormulaC17H19F6N3O
Molecular Weight395.35 g/mol
Exact Mass395.14
IUPAC Name2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC1CN(c2ccc(C(F)(F)F)c3c2CN(C(=O)C(F)(F)F)CC3)CCN1
InChIInChI=1S/C17H19F6N3O/c1-10-8-25(7-5-24-10)14-3-2-13(16(18,19)20)11-4-6-26(9-12(11)14)15(27)17(21,22)23/h2-3,10,24H,4-9H2,1H3
InChIKeyYXZDYZDLQPVFTG-UHFFFAOYSA-N
XLogP2.95
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2s,4r)-2-Methyl-4-(Phenylamino)-6-[4-(Piperidin-1-Ylmethyl)phenyl]-3,4-Dihydroquinolin-1(2h)-Yl]ethanone
CID 68161075
6-Dipropylamino-1,2,6,7-tetrahydro-5H-pyrido[1,2,3-de]quinoxalin-3-one
CID 15744960
N-(5-Ethyl-5,6-dihydro-phenanthridin-9-yl)-2,2,2-trifluoro-acetamide
CID 22288540
1-(2-Methyl-4-perfluoroisopropylphenyl)-3-(1-propionylpiperidin-4-yl)urea
CID 49780162
N-[4-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]cyclohexyl]acetamide
CID 70681458
1-[(2S,4R)-4-anilino-2-methyl-6-phenyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 118719856
2-(3,4-dihydroisoquinolin-2(1H)-yl)-N-(3,5-dimethylphenyl)acetamide
CID 2351361
(7S,8R)-7,8-Diethyl-4-trifluoromethyl-6,7,8,9-tetrahydro-1H-pyrido[3,2-g]quinolin-2-one
CID 10448918
(7S,8R)-7-Ethyl-8-methyl-4-trifluoromethyl-6,7,8,9-tetrahydro-1H-pyrido[3,2-g]quinolin-2-one
CID 10470625
3-(1,3,4,6,11,11a-hexahydropyrazino[1,2-b]isoquinolin-2-yl)-N-(2-ethylphenyl)propanamide
CID 14762600
(7R,8R)-7,8-Diethyl-4-trifluoromethyl-6,7,8,9-tetrahydro-1H-pyrido[3,2-g]quinolin-2-one
CID 15517884
(R)-8-Propyl-4-trifluoromethyl-6,7,8,9-tetrahydro-1H-pyrido[3,2-g]quinolin-2-one
CID 44263921

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 118396251) is 2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC1CN(c2ccc(C(F)(F)F)c3c2CN(C(=O)C(F)(F)F)CC3)CCN1.
What is the InChIKey of 2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is YXZDYZDLQPVFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6N3O/c1-10-8-25(7-5-24-10)14-3-2-13(16(18,19)20)11-4-6-26(9-12(11)14)15(27)17(21,22)23/h2-3,10,24H,4-9H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 395.35 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[8-(3-methylpiperazin-1-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 118396251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).