bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone

C33H28F6N4O — CID 150970558

IUPACbis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone
SMILESO=C(c1ncc(Nc2cccc(C(F)(F)F)c2)c2c1CCCC2)c1ncc(Nc2cccc(C(F)(F)F)c2)c2c1CCCC2
InChIInChI=1S/C33H28F6N4O/c34-32(35,36)19-7-5-9-21(15-19)42-27-17-40-29(25-13-3-1-11-23(25)27)31(44)30-26-14-4-2-12-24(26)28(18-41-30)43-22-10-6-8-20(16-22)33(37,38)39/h5-10,15-18,42-43H,1-4,11-14H2
InChIKeyLOABSRLXPIFHPU-UHFFFAOYSA-N
MW610.60 g/mol
LogP8.99
Rot. Bonds6

About bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone

bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone (PubChem CID 150970558) has the molecular formula C33H28F6N4O and a molecular weight of 610.60 g/mol. Its IUPAC name is bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone.

Molecular Properties

Compound Namebis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone
PubChem CID150970558
Molecular FormulaC33H28F6N4O
Molecular Weight610.60 g/mol
Exact Mass610.22
IUPAC Namebis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone
SMILESO=C(c1ncc(Nc2cccc(C(F)(F)F)c2)c2c1CCCC2)c1ncc(Nc2cccc(C(F)(F)F)c2)c2c1CCCC2
InChIInChI=1S/C33H28F6N4O/c34-32(35,36)19-7-5-9-21(15-19)42-27-17-40-29(25-13-3-1-11-23(25)27)31(44)30-26-14-4-2-12-24(26)28(18-41-30)43-22-10-6-8-20(16-22)33(37,38)39/h5-10,15-18,42-43H,1-4,11-14H2
InChIKeyLOABSRLXPIFHPU-UHFFFAOYSA-N
XLogP8.99
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.60
LogP ≤ 58.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone with MolForge

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Related Compounds

N-[3-(trifluoromethyl)phenyl]-6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indol-4-amine
CID 58064814
N-cycloheptyl-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109263138
3-amino-4-[3-(trifluoromethyl)anilino]benzamide
CID 43448394
pyrrolidin-1-yl-[5-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 109225633
N-(3-methoxypropyl)-2-[3-(trifluoromethyl)anilino]pyrimidine-5-carboxamide
CID 109251795
piperidin-1-yl-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]methanone
CID 109182660
pyrrolidin-1-yl-[5-[3-(trifluoromethyl)anilino]pyrazin-2-yl]methanone
CID 109273635
2,2-dimethyl-N-[6-[3-(trifluoromethyl)anilino]-3-pyridinyl]propanamide
CID 110178309
N-[5-[3-(trifluoromethyl)anilino]-2-pyridinyl]acetamide
CID 113034847
4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 113192978
3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide
CID 68969983
(3-methyl-2-pyridinyl)-[2-[3-(trifluoromethyl)anilino]-1,3-thiazol-5-yl]methanone
CID 87869547

Frequently Asked Questions

What is the IUPAC name of bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone?
The IUPAC name of bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone (CID 150970558) is bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone.
What is the SMILES notation for bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone?
The canonical SMILES for bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone is O=C(c1ncc(Nc2cccc(C(F)(F)F)c2)c2c1CCCC2)c1ncc(Nc2cccc(C(F)(F)F)c2)c2c1CCCC2.
What is the InChIKey of bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone?
The InChIKey is LOABSRLXPIFHPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28F6N4O/c34-32(35,36)19-7-5-9-21(15-19)42-27-17-40-29(25-13-3-1-11-23(25)27)31(44)30-26-14-4-2-12-24(26)28(18-41-30)43-22-10-6-8-20(16-22)33(37,38)39/h5-10,15-18,42-43H,1-4,11-14H2.
What are the key properties of bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone?
bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone has a molecular weight of 610.60 g/mol, XLogP of 8.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[3-(trifluoromethyl)anilino]-5,6,7,8-tetrahydroisoquinolin-1-yl]methanone is sourced from PubChem (CID 150970558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).