(3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

C24H23F4N3O3 — CID 117073471

IUPAC(3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2CCC(Nc3ccc4cnccc4c3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22FN3O.C2HF3O2/c1-15-2-3-17(13-21(15)23)22(27)26-10-7-19(8-11-26)25-20-5-4-18-14-24-9-6-16(18)12-20;3-2(4,5)1(6)7/h2-6,9,12-14,19,25H,7-8,10-11H2,1H3;(H,6,7)
InChIKeyNRYGMMGCFQQTSQ-UHFFFAOYSA-N
MW477.46 g/mol
LogP5.03
Rot. Bonds3

About (3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid

(3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 117073471) has the molecular formula C24H23F4N3O3 and a molecular weight of 477.46 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID117073471
Molecular FormulaC24H23F4N3O3
Molecular Weight477.46 g/mol
Exact Mass477.17
IUPAC Name(3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)N2CCC(Nc3ccc4cnccc4c3)CC2)cc1F.O=C(O)C(F)(F)F
InChIInChI=1S/C22H22FN3O.C2HF3O2/c1-15-2-3-17(13-21(15)23)22(27)26-10-7-19(8-11-26)25-20-5-4-18-14-24-9-6-16(18)12-20;3-2(4,5)1(6)7/h2-6,9,12-14,19,25H,7-8,10-11H2,1H3;(H,6,7)
InChIKeyNRYGMMGCFQQTSQ-UHFFFAOYSA-N
XLogP5.03
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.46
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

(2R)-3-(4-bromophenoxy)-2-hydroxy-1-[4-(isoquinolin-6-ylamino)piperidin-1-yl]propan-1-one;2,2,2-trifluoroacetic acid
CID 117073459
(4-anilinopiperidin-1-yl)-(3,4-dimethylphenyl)methanone
CID 86826256
(3-fluoro-4-methylphenyl)-[4-(triazol-2-yl)piperidin-1-yl]methanone
CID 121165031
(4-aminopiperidin-1-yl)-(3-fluoro-4-methylphenyl)methanone;hydrochloride
CID 119374600
(3-fluoro-4-methylphenyl)-[4-(2-methylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121162658
isoquinolin-6-yl(piperazin-1-yl)methanone
CID 110485113
(3-fluoro-4-methylphenyl)-[4-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 133319211
[4-[(2-fluoro-6-methylpyrimidin-4-yl)amino]piperidin-1-yl]-pyridin-4-ylmethanone
CID 126840338
(4-fluorophenyl)-[4-(4-methylanilino)piperidin-1-yl]methanone
CID 3936684
N-(3,4-difluorophenyl)-2-[4-(3-fluoro-4-methylbenzoyl)piperazin-1-yl]acetamide
CID 55839650
4-fluoro-N-[1-(3-fluoro-4-methylbenzoyl)piperidin-4-yl]benzenesulfonamide
CID 34342091
N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]isoquinolin-6-amine;hydrochloride
CID 24967850

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid (CID 117073471) is (3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)N2CCC(Nc3ccc4cnccc4c3)CC2)cc1F.O=C(O)C(F)(F)F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is NRYGMMGCFQQTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O.C2HF3O2/c1-15-2-3-17(13-21(15)23)22(27)26-10-7-19(8-11-26)25-20-5-4-18-14-24-9-6-16(18)12-20;3-2(4,5)1(6)7/h2-6,9,12-14,19,25H,7-8,10-11H2,1H3;(H,6,7).
What are the key properties of (3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid?
(3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 477.46 g/mol, XLogP of 5.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methylphenyl)-[4-(isoquinolin-6-ylamino)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117073471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).