N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride

C22H23ClF3N3 — CID 24967850

IUPACN-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(CN2CCC(Nc3ccc4cnccc4c3)CC2)cc1
InChIInChI=1S/C22H22F3N3.ClH/c23-22(24,25)19-4-1-16(2-5-19)15-28-11-8-20(9-12-28)27-21-6-3-18-14-26-10-7-17(18)13-21;/h1-7,10,13-14,20,27H,8-9,11-12,15H2;1H
InChIKeyITKAHOREEZYEJM-UHFFFAOYSA-N
MW421.89 g/mol
LogP5.75
Rot. Bonds4

About N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride

N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride (PubChem CID 24967850) has the molecular formula C22H23ClF3N3 and a molecular weight of 421.89 g/mol. Its IUPAC name is N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride.

Molecular Properties

Compound NameN-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride
PubChem CID24967850
Molecular FormulaC22H23ClF3N3
Molecular Weight421.89 g/mol
Exact Mass421.15
IUPAC NameN-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(CN2CCC(Nc3ccc4cnccc4c3)CC2)cc1
InChIInChI=1S/C22H22F3N3.ClH/c23-22(24,25)19-4-1-16(2-5-19)15-28-11-8-20(9-12-28)27-21-6-3-18-14-26-10-7-17(18)13-21;/h1-7,10,13-14,20,27H,8-9,11-12,15H2;1H
InChIKeyITKAHOREEZYEJM-UHFFFAOYSA-N
XLogP5.75
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.89
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[(4-chlorophenyl)methyl]azetidin-3-yl]isoquinolin-6-amine
CID 59290841
N-[1-[(5-fluoro-2-methylsulfanylphenyl)methyl]piperidin-4-yl]isoquinolin-6-amine
CID 143705386
N-[(3R)-1-[(3,5-dichlorophenyl)methyl]piperidin-3-yl]isoquinolin-6-amine
CID 59290812
N-[(3R)-1-(cyclohexylmethyl)pyrrolidin-3-yl]isoquinolin-6-amine
CID 59290831
N-(azetidin-3-yl)isoquinolin-6-amine;hydrochloride
CID 68592235
4-(2,2,2-trifluoroethyl)-N-[4-[[5-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]oxy]cyclohexyl]aniline
CID 145126884
N-[1-[(1-methylpyrazol-4-yl)methyl]azetidin-3-yl]isoquinolin-6-amine
CID 59290603
N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide;methane;hydrochloride
CID 161485084
3-[[4-(isoquinolin-6-ylamino)piperidin-1-yl]methyl]-4-methoxybenzenesulfonamide
CID 142700745
6-methyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]pyrazin-2-amine
CID 133471203
N'-[2-chloro-5-[[(3R)-3-(isoquinolin-6-ylamino)pyrrolidin-1-yl]methyl]phenyl]sulfonyl-N,N-dimethylmethanimidamide
CID 68593513
tert-butyl N-[1-(isoquinolin-6-ylmethyl)piperidin-4-yl]carbamate
CID 58080855

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride?
The IUPAC name of N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride (CID 24967850) is N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride.
What is the SMILES notation for N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride?
The canonical SMILES for N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride is Cl.FC(F)(F)c1ccc(CN2CCC(Nc3ccc4cnccc4c3)CC2)cc1.
What is the InChIKey of N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride?
The InChIKey is ITKAHOREEZYEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3.ClH/c23-22(24,25)19-4-1-16(2-5-19)15-28-11-8-20(9-12-28)27-21-6-3-18-14-26-10-7-17(18)13-21;/h1-7,10,13-14,20,27H,8-9,11-12,15H2;1H.
What are the key properties of N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride?
N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride has a molecular weight of 421.89 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride is sourced from PubChem (CID 24967850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).