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

C19H20F6N4S — CID 118396107

IUPAC2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)CCN1
InChIInChI=1S/C19H20F6N4S/c1-11-8-28(7-5-26-11)15-3-2-14(18(20,21)22)12-4-6-29(9-13(12)15)17-27-16(10-30-17)19(23,24)25/h2-3,10-11,26H,4-9H2,1H3/t11-/m1/s1
InChIKeyCTLXFBLLRKYNAS-LLVKDONJSA-N
MW450.45 g/mol
LogP4.54
Rot. Bonds2

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

2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole (PubChem CID 118396107) has the molecular formula C19H20F6N4S and a molecular weight of 450.45 g/mol. Its IUPAC name is 2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole
PubChem CID118396107
Molecular FormulaC19H20F6N4S
Molecular Weight450.45 g/mol
Exact Mass450.13
IUPAC Name2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole
SMILESC[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)CCN1
InChIInChI=1S/C19H20F6N4S/c1-11-8-28(7-5-26-11)15-3-2-14(18(20,21)22)12-4-6-29(9-13(12)15)17-27-16(10-30-17)19(23,24)25/h2-3,10-11,26H,4-9H2,1H3/t11-/m1/s1
InChIKeyCTLXFBLLRKYNAS-LLVKDONJSA-N
XLogP4.54
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole (CID 118396107) is 2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole is C[C@@H]1CN(c2ccc(C(F)(F)F)c3c2CN(c2nc(C(F)(F)F)cs2)CC3)CCN1.
What is the InChIKey of 2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole?
The InChIKey is CTLXFBLLRKYNAS-LLVKDONJSA-N. The full InChI is InChI=1S/C19H20F6N4S/c1-11-8-28(7-5-26-11)15-3-2-14(18(20,21)22)12-4-6-29(9-13(12)15)17-27-16(10-30-17)19(23,24)25/h2-3,10-11,26H,4-9H2,1H3/t11-/m1/s1.
What are the key properties of 2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole?
2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole has a molecular weight of 450.45 g/mol, XLogP of 4.54, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[(3R)-3-methylpiperazin-1-yl]-5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-4-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 118396107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).