8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline

C20H21F6N5 — CID 134561959

IUPAC8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2cnc(C(F)(F)F)nc2)CC3)CCN1
InChIInChI=1S/C20H21F6N5/c1-12-10-31(7-5-27-12)17-3-2-16(19(21,22)23)14-4-6-30(11-15(14)17)13-8-28-18(29-9-13)20(24,25)26/h2-3,8-9,12,27H,4-7,10-11H2,1H3/t12-/m1/s1
InChIKeyZNROPTWCCQUUKM-GFCCVEGCSA-N
MW445.41 g/mol
LogP3.88
Rot. Bonds2

About 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline

8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline (PubChem CID 134561959) has the molecular formula C20H21F6N5 and a molecular weight of 445.41 g/mol. Its IUPAC name is 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline
PubChem CID134561959
Molecular FormulaC20H21F6N5
Molecular Weight445.41 g/mol
Exact Mass445.17
IUPAC Name8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2cnc(C(F)(F)F)nc2)CC3)CCN1
InChIInChI=1S/C20H21F6N5/c1-12-10-31(7-5-27-12)17-3-2-16(19(21,22)23)14-4-6-30(11-15(14)17)13-8-28-18(29-9-13)20(24,25)26/h2-3,8-9,12,27H,4-7,10-11H2,1H3/t12-/m1/s1
InChIKeyZNROPTWCCQUUKM-GFCCVEGCSA-N
XLogP3.88
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
CID 118396253
tert-butyl 4-[2-(2-ethylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazine-1-carboxylate
CID 129021503
(3R)-1-[5-bromo-2-(trifluoromethyl)phenyl]-3-methylpiperazine
CID 107287003
1-[4-[2-(2-methoxypyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-pyrazol-1-ylethanone
CID 118396244
1-[(2R)-4-[2-[2-(dimethylamino)pyrimidin-5-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]-2-methylpiperazin-1-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)ethanone
CID 118396160
(3S)-3-methyl-1-[3-(trifluoromethyl)-2-pyridinyl]piperazine
CID 68719907
2-imidazo[4,5-b]pyridin-3-yl-1-[(2R)-2-methyl-4-[2-(2-propylpyrimidin-5-yl)-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-8-yl]piperazin-1-yl]ethanone
CID 118396307
5-[3-(2-fluorophenyl)piperazin-1-yl]-2-(trifluoromethyl)pyrimidine
CID 118013192
5-[(3R)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)-4-[2-(trifluoromethyl)pyrimidin-5-yl]-1,3-thiazole
CID 121410115
5-[(3R)-3-methylpiperazin-1-yl]pyridin-2-amine
CID 141318309
3-methyl-1-[2-methyl-5-(trifluoromethyl)phenyl]piperazine
CID 66477775
(3S)-1-(3-bromo-4-pyridinyl)-3-methylpiperazine
CID 104977557

Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline (CID 134561959) is 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline is C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2cnc(C(F)(F)F)nc2)CC3)CCN1.
What is the InChIKey of 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is ZNROPTWCCQUUKM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H21F6N5/c1-12-10-31(7-5-27-12)17-3-2-16(19(21,22)23)14-4-6-30(11-15(14)17)13-8-28-18(29-9-13)20(24,25)26/h2-3,8-9,12,27H,4-7,10-11H2,1H3/t12-/m1/s1.
What are the key properties of 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline?
8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 445.41 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 134561959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).