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

C21H24F3N3 — CID 118396253

IUPAC8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2ccccc2)CC3)CCN1
InChIInChI=1S/C21H24F3N3/c1-15-13-27(12-10-25-15)20-8-7-19(21(22,23)24)17-9-11-26(14-18(17)20)16-5-3-2-4-6-16/h2-8,15,25H,9-14H2,1H3/t15-/m1/s1
InChIKeyQWIBCEINEDZEQX-OAHLLOKOSA-N
MW375.44 g/mol
LogP4.07
Rot. Bonds2

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

8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 118396253) has the molecular formula C21H24F3N3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
PubChem CID118396253
Molecular FormulaC21H24F3N3
Molecular Weight375.44 g/mol
Exact Mass375.19
IUPAC Name8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2ccccc2)CC3)CCN1
InChIInChI=1S/C21H24F3N3/c1-15-13-27(12-10-25-15)20-8-7-19(21(22,23)24)17-9-11-26(14-18(17)20)16-5-3-2-4-6-16/h2-8,15,25H,9-14H2,1H3/t15-/m1/s1
InChIKeyQWIBCEINEDZEQX-OAHLLOKOSA-N
XLogP4.07
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline (CID 118396253) is 8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2ccccc2)CC3)CCN1.
What is the InChIKey of 8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is QWIBCEINEDZEQX-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H24F3N3/c1-15-13-27(12-10-25-15)20-8-7-19(21(22,23)24)17-9-11-26(14-18(17)20)16-5-3-2-4-6-16/h2-8,15,25H,9-14H2,1H3/t15-/m1/s1.
What are the key properties of 8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline?
8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 375.44 g/mol, XLogP of 4.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3R)-3-methylpiperazin-1-yl]-2-phenyl-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 118396253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).