N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid

C22H22F3N3O2 — CID 166341718

IUPACN-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C2(NCc3ccc4cnccc4c3)CCNC2)cc1
InChIInChI=1S/C20H21N3.C2HF3O2/c1-2-4-19(5-3-1)20(9-11-22-15-20)23-13-16-6-7-18-14-21-10-8-17(18)12-16;3-2(4,5)1(6)7/h1-8,10,12,14,22-23H,9,11,13,15H2;(H,6,7)
InChIKeyMXVHRJFHDDWXEC-UHFFFAOYSA-N
MW417.43 g/mol
LogP3.85
Rot. Bonds4

About N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid

N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid (PubChem CID 166341718) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
PubChem CID166341718
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(C2(NCc3ccc4cnccc4c3)CCNC2)cc1
InChIInChI=1S/C20H21N3.C2HF3O2/c1-2-4-19(5-3-1)20(9-11-22-15-20)23-13-16-6-7-18-14-21-10-8-17(18)12-16;3-2(4,5)1(6)7/h1-8,10,12,14,22-23H,9,11,13,15H2;(H,6,7)
InChIKeyMXVHRJFHDDWXEC-UHFFFAOYSA-N
XLogP3.85
TPSA74.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-isoquinolin-6-ylcyclopentane-1-carboxylic acid
CID 117355313
[1-(isoquinolin-6-ylmethylamino)-3-methylcyclohexyl]methanol
CID 107038312
2-(6-chloro-1H-indol-3-yl)-N-(3-phenylpyrrolidin-3-yl)acetamide;2,2,2-trifluoroacetic acid
CID 166362999
(2S,5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid
CID 158703446
1-isoquinolin-6-yl-N-[(1-methylcyclohexyl)methyl]methanamine
CID 107166584
N-isoquinolin-6-yl-1-pyridin-3-ylcyclobutane-1-carboxamide
CID 167881675
(5R)-2-benzyl-5-(isoquinolin-6-ylmethylamino)hexanoic acid;methane
CID 159572075
1-isoquinolin-6-yl-4-phenylbutan-2-one
CID 58367623
N-(isoquinolin-6-ylmethyl)-1-pyridin-4-ylmethanamine
CID 107037686
1-[(isoquinolin-6-ylmethylamino)methyl]-N,N-dimethylcyclopentan-1-amine
CID 107038834
N-(isoquinolin-6-ylmethyl)-2-phenylsulfanylethanamine
CID 107038074
2-(isoquinolin-6-ylmethylamino)-4-methylpentanoic acid
CID 107038218

Frequently Asked Questions

What is the IUPAC name of N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid (CID 166341718) is N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(C2(NCc3ccc4cnccc4c3)CCNC2)cc1.
What is the InChIKey of N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MXVHRJFHDDWXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3.C2HF3O2/c1-2-4-19(5-3-1)20(9-11-22-15-20)23-13-16-6-7-18-14-21-10-8-17(18)12-16;3-2(4,5)1(6)7/h1-8,10,12,14,22-23H,9,11,13,15H2;(H,6,7).
What are the key properties of N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid?
N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid has a molecular weight of 417.43 g/mol, XLogP of 3.85, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(isoquinolin-6-ylmethyl)-3-phenylpyrrolidin-3-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166341718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).