3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine

C19H22ClF4N3 — CID 178011276

IUPAC3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine
SMILESCN1CCC(Nc2cccc3c(C(C)(C)C(F)(F)F)nc(Cl)cc23)C(F)C1
InChIInChI=1S/C19H22ClF4N3/c1-18(2,19(22,23)24)17-11-5-4-6-14(12(11)9-16(20)26-17)25-15-7-8-27(3)10-13(15)21/h4-6,9,13,15,25H,7-8,10H2,1-3H3
InChIKeyTVALJJIWAMWPSP-UHFFFAOYSA-N
MW403.85 g/mol
LogP5.18
Rot. Bonds3

About 3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine

3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine (PubChem CID 178011276) has the molecular formula C19H22ClF4N3 and a molecular weight of 403.85 g/mol. Its IUPAC name is 3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine.

Molecular Properties

Compound Name3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine
PubChem CID178011276
Molecular FormulaC19H22ClF4N3
Molecular Weight403.85 g/mol
Exact Mass403.14
IUPAC Name3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine
SMILESCN1CCC(Nc2cccc3c(C(C)(C)C(F)(F)F)nc(Cl)cc23)C(F)C1
InChIInChI=1S/C19H22ClF4N3/c1-18(2,19(22,23)24)17-11-5-4-6-14(12(11)9-16(20)26-17)25-15-7-8-27(3)10-13(15)21/h4-6,9,13,15,25H,7-8,10H2,1-3H3
InChIKeyTVALJJIWAMWPSP-UHFFFAOYSA-N
XLogP5.18
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.85
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]iodanuidylformic acid
CID 178010492
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-(3-methyl-1,2-oxazol-5-yl)-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-5-amine
CID 178009876
N-(3-fluoro-1-methylpiperidin-4-yl)-2-methyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 156712264
tert-butyl N-[[3-[[5-[(1-methylpiperidin-4-yl)amino]-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-3-yl]amino]cyclobutyl]methyl]carbamate
CID 178011285
N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-prop-1-ynyl-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 175294908
N-[4-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]cyclohex-3-en-1-yl]cyclopropanecarboxamide
CID 178011430
N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]prop-2-enyl]-4-methyl-1,3-oxazol-2-amine
CID 178010978
4-[(3-fluoro-1-methylpiperidin-4-yl)amino]-1-(2,2,2-trifluoroethyl)indole-2-carbohydrazide
CID 157048025
N-[(E)-3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-[2-(trifluoromethyl)oxiran-2-yl]isoquinolin-3-yl]prop-2-enyl]cyclopropanecarboxamide
CID 178011130
N-[3-[5-[[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]amino]-1-(3,3,3-trifluoroprop-1-en-2-yl)isoquinolin-3-yl]propyl]-1,3-thiazole-5-carboxamide
CID 178011545
2-[4-(aminomethyl)phenyl]-N-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-(2,2,2-trifluoroethyl)indol-4-amine
CID 157048347
4-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(2,2,2-trifluoroethyl)indole-2,4-diamine;formamide;propane
CID 157047401

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine?
The IUPAC name of 3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine (CID 178011276) is 3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine.
What is the SMILES notation for 3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine?
The canonical SMILES for 3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine is CN1CCC(Nc2cccc3c(C(C)(C)C(F)(F)F)nc(Cl)cc23)C(F)C1.
What is the InChIKey of 3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine?
The InChIKey is TVALJJIWAMWPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClF4N3/c1-18(2,19(22,23)24)17-11-5-4-6-14(12(11)9-16(20)26-17)25-15-7-8-27(3)10-13(15)21/h4-6,9,13,15,25H,7-8,10H2,1-3H3.
What are the key properties of 3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine?
3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine has a molecular weight of 403.85 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(3-fluoro-1-methylpiperidin-4-yl)-1-(1,1,1-trifluoro-2-methylpropan-2-yl)isoquinolin-5-amine is sourced from PubChem (CID 178011276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).