6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

C21H24F3N3 — CID 53327817

IUPAC6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)CCNC4)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H24F3N3/c1-26-8-10-27(11-9-26)20-5-4-16(13-19(20)21(22,23)24)15-2-3-18-14-25-7-6-17(18)12-15/h2-5,12-13,25H,6-11,14H2,1H3
InChIKeyXSHJZXZIAWBGCX-UHFFFAOYSA-N
MW375.44 g/mol
LogP3.77
Rot. Bonds2

About 6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline

6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (PubChem CID 53327817) has the molecular formula C21H24F3N3 and a molecular weight of 375.44 g/mol. Its IUPAC name is 6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
PubChem CID53327817
Molecular FormulaC21H24F3N3
Molecular Weight375.44 g/mol
Exact Mass375.19
IUPAC Name6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline
SMILESCN1CCN(c2ccc(-c3ccc4c(c3)CCNC4)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H24F3N3/c1-26-8-10-27(11-9-26)20-5-4-16(13-19(20)21(22,23)24)15-2-3-18-14-25-7-6-17(18)12-15/h2-5,12-13,25H,6-11,14H2,1H3
InChIKeyXSHJZXZIAWBGCX-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-4-methylpiperazine
CID 107078953
1-methyl-3-[4-methyl-2-(trifluoromethyl)phenyl]imidazolidine
CID 131995664
5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-3,4-diazabicyclo[4.1.0]hept-4-en-2-one
CID 155044230
4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)benzoyl chloride
CID 154686719
1-[4-methyl-2-(trifluoromethyl)phenyl]piperazine
CID 21363835
3-fluoro-6-methylidene-2-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-5,9,10,11-tetrahydroisoquinolino[7,6-c][1,8]naphthyridin-8-one
CID 166094203
1-[2,4-bis(trifluoromethyl)phenyl]piperazine
CID 86600709
1-[2-methyl-4-(1,2,3,4-tetrahydroisoquinolin-6-yl)phenyl]-1,3-diazinane-2,4-dione
CID 167775992
6-[2-(4-methylpiperazin-1-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 115104815
N-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-2,5,6,7-tetrahydro-1H-1,4-diazepin-2-amine
CID 142779735
4-piperazin-1-yl-3-(trifluoromethyl)aniline;hydrochloride
CID 71539599
1-[4-(1-fluoroethyl)-2-(trifluoromethyl)phenyl]piperazine
CID 115051073

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline (CID 53327817) is 6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline is CN1CCN(c2ccc(-c3ccc4c(c3)CCNC4)cc2C(F)(F)F)CC1.
What is the InChIKey of 6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is XSHJZXZIAWBGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3/c1-26-8-10-27(11-9-26)20-5-4-16(13-19(20)21(22,23)24)15-2-3-18-14-25-7-6-17(18)12-15/h2-5,12-13,25H,6-11,14H2,1H3.
What are the key properties of 6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline?
6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 375.44 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 53327817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).