(1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline

C26H30F4N2 — CID 164612833

IUPAC(1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc([C@H]2c3ccccc3CCN2C(CCC2CN3CCC2CC3)C(F)(F)F)cc1
InChIInChI=1S/C26H30F4N2/c27-22-8-5-20(6-9-22)25-23-4-2-1-3-19(23)13-16-32(25)24(26(28,29)30)10-7-21-17-31-14-11-18(21)12-15-31/h1-6,8-9,18,21,24-25H,7,10-17H2/t21?,24?,25-/m0/s1
InChIKeyUIMJNRWELLWSGW-MTQWGCILSA-N
MW446.53 g/mol
LogP5.83
Rot. Bonds5

About (1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline

(1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline (PubChem CID 164612833) has the molecular formula C26H30F4N2 and a molecular weight of 446.53 g/mol. Its IUPAC name is (1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name(1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline
PubChem CID164612833
Molecular FormulaC26H30F4N2
Molecular Weight446.53 g/mol
Exact Mass446.23
IUPAC Name(1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline
SMILESFc1ccc([C@H]2c3ccccc3CCN2C(CCC2CN3CCC2CC3)C(F)(F)F)cc1
InChIInChI=1S/C26H30F4N2/c27-22-8-5-20(6-9-22)25-23-4-2-1-3-19(23)13-16-32(25)24(26(28,29)30)10-7-21-17-31-14-11-18(21)12-15-31/h1-6,8-9,18,21,24-25H,7,10-17H2/t21?,24?,25-/m0/s1
InChIKeyUIMJNRWELLWSGW-MTQWGCILSA-N
XLogP5.83
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.53
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,6R)-3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-6-(2,4,5-trifluorophenyl)cyclohex-3-en-1-aminium; 2,2,2-trifluoroacetate
CID 91895872
4-(3,4-difluorophenyl)-2-methyl-3,4-dihydro-1H-isoquinoline
CID 9838051
trans-2-Methyl-7-phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline
CID 10468793
1,2,3,4-Tetrahydronaphthalene-1,4-piperidine
CID 15212684
Taclamine
CID 76968506
3-(2-Trifluoromethylbenzylamino)-2-benzhydrylquinuclidine
CID 131871
7-Phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline
CID 13203000
cis-2-Ethyl-7-phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrazino[2,1-a]isoquinoline
CID 13457895
2-Azapentacyclo[6.6.6.02,7.09,14.015,20]icosa-9,11,13-triene
CID 15212685
(7R,11bS)-7-Phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline
CID 44281826
(7R,11bS)-11b-methyl-7-phenyl-1,2,3,4,6,7-hexahydrobenzo[a]quinolizine
CID 44282117
11b-Methyl-7-phenyl-1,3,4,6,7,11b-hexahydro-2H-pyrido[2,1-a]isoquinoline
CID 44282118

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of (1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline (CID 164612833) is (1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for (1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for (1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline is Fc1ccc([C@H]2c3ccccc3CCN2C(CCC2CN3CCC2CC3)C(F)(F)F)cc1.
What is the InChIKey of (1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is UIMJNRWELLWSGW-MTQWGCILSA-N. The full InChI is InChI=1S/C26H30F4N2/c27-22-8-5-20(6-9-22)25-23-4-2-1-3-19(23)13-16-32(25)24(26(28,29)30)10-7-21-17-31-14-11-18(21)12-15-31/h1-6,8-9,18,21,24-25H,7,10-17H2/t21?,24?,25-/m0/s1.
What are the key properties of (1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline?
(1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 446.53 g/mol, XLogP of 5.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[4-(1-azabicyclo[2.2.2]octan-3-yl)-1,1,1-trifluorobutan-2-yl]-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164612833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).