[(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium

C22H24F3N2+ — CID 91895872

IUPAC[(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium
SMILES[NH3+][C@H]1CC(CN2CCc3ccccc3C2)=CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C22H23F3N2/c23-19-11-21(25)20(24)10-18(19)17-6-5-14(9-22(17)26)12-27-8-7-15-3-1-2-4-16(15)13-27/h1-5,10-11,17,22H,6-9,12-13,26H2/p+1/t17-,22+/m1/s1
InChIKeyPPEROMZIWASUGT-VGSWGCGISA-O
MW373.44 g/mol
LogP3.58
Rot. Bonds3

About [(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium

[(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium (PubChem CID 91895872) has the molecular formula C22H24F3N2+ and a molecular weight of 373.44 g/mol. Its IUPAC name is [(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium.

Molecular Properties

Compound Name[(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium
PubChem CID91895872
Molecular FormulaC22H24F3N2+
Molecular Weight373.44 g/mol
Exact Mass373.19
IUPAC Name[(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium
SMILES[NH3+][C@H]1CC(CN2CCc3ccccc3C2)=CC[C@@H]1c1cc(F)c(F)cc1F
InChIInChI=1S/C22H23F3N2/c23-19-11-21(25)20(24)10-18(19)17-6-5-14(9-22(17)26)12-27-8-7-15-3-1-2-4-16(15)13-27/h1-5,10-11,17,22H,6-9,12-13,26H2/p+1/t17-,22+/m1/s1
InChIKeyPPEROMZIWASUGT-VGSWGCGISA-O
XLogP3.58
TPSA30.88 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Flunarizine
CID 941361
1-Benzyl-1,2,3,4-Tetrahydroisoquinoline
CID 98468
1-(Bis(4-fluorophenyl)methyl)piperazine
CID 152932
Benzhydrylpiperazine
CID 70048
1,2,3,4-Tetrahydro-1-phenylisoquinoline
CID 100137
1-Benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline
CID 440630
3-Fluoromethyl-1,2,3,4-tetrahydro-isoquinoline
CID 10654599
(1S)-1,2,3,4-Tetrahydro-1-phenylisoquinoline
CID 1382087
3-Ethyl-1,2,3,4-tetrahydroisoquinoline
CID 14027805
1-(1,2-Diphenylethyl)piperazine
CID 12263801
1-(1-Phenyl-2-o-tolylethyl)piperazine
CID 44414708
1-(2-(2-Ethylphenyl)-1-phenylethyl)piperazine
CID 44414709

Frequently Asked Questions

What is the IUPAC name of [(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium?
The IUPAC name of [(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium (CID 91895872) is [(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium.
What is the SMILES notation for [(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium?
The canonical SMILES for [(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium is [NH3+][C@H]1CC(CN2CCc3ccccc3C2)=CC[C@@H]1c1cc(F)c(F)cc1F.
What is the InChIKey of [(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium?
The InChIKey is PPEROMZIWASUGT-VGSWGCGISA-O. The full InChI is InChI=1S/C22H23F3N2/c23-19-11-21(25)20(24)10-18(19)17-6-5-14(9-22(17)26)12-27-8-7-15-3-1-2-4-16(15)13-27/h1-5,10-11,17,22H,6-9,12-13,26H2/p+1/t17-,22+/m1/s1.
What are the key properties of [(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium?
[(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium has a molecular weight of 373.44 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,6R)-3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-yl]azanium is sourced from PubChem (CID 91895872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).