3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one

C21H23F3N4O2 — CID 154839340

IUPAC3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one
SMILESCC1CN(c2cccc3cnccc23)CCN1C(=O)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C21H23F3N4O2/c1-13-12-27(17-4-2-3-14-11-25-8-7-15(14)17)9-10-28(13)20(30)16-5-6-18(21(22,23)24)26-19(16)29/h2-4,7-8,11,13,16,18H,5-6,9-10,12H2,1H3,(H,26,29)
InChIKeySZESIRPOTOQCMG-UHFFFAOYSA-N
MW420.44 g/mol
LogP2.73
Rot. Bonds2

About 3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one

3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one (PubChem CID 154839340) has the molecular formula C21H23F3N4O2 and a molecular weight of 420.44 g/mol. Its IUPAC name is 3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one.

Molecular Properties

Compound Name3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one
PubChem CID154839340
Molecular FormulaC21H23F3N4O2
Molecular Weight420.44 g/mol
Exact Mass420.18
IUPAC Name3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one
SMILESCC1CN(c2cccc3cnccc23)CCN1C(=O)C1CCC(C(F)(F)F)NC1=O
InChIInChI=1S/C21H23F3N4O2/c1-13-12-27(17-4-2-3-14-11-25-8-7-15(14)17)9-10-28(13)20(30)16-5-6-18(21(22,23)24)26-19(16)29/h2-4,7-8,11,13,16,18H,5-6,9-10,12H2,1H3,(H,26,29)
InChIKeySZESIRPOTOQCMG-UHFFFAOYSA-N
XLogP2.73
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(dimethylamino)methyl]phenyl]-4-isoquinolin-5-yl-2-methylpiperazine-1-carboxamide
CID 166233945
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-isoquinolin-5-yl-2-methylpiperazin-1-yl)methanone
CID 138056691
4-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-1,6-dimethyl-2H-pyrazolo[3,4-b]pyridin-3-one
CID 166234129
5-[(3S)-3-methylpiperazin-1-yl]isoquinoline
CID 94873112
5-(3-methyl-1,4-diazepan-1-yl)isoquinoline
CID 64945525
5-(3-tert-butylpiperazin-1-yl)isoquinoline
CID 64924272
5-(3-propan-2-yl-1,4-diazepan-1-yl)isoquinoline
CID 64942773
N-[(1-isoquinolin-5-ylpyrrolidin-3-yl)methyl]-2-methylpropan-1-amine
CID 62512922
5-pyrrolidin-1-ylisoquinoline
CID 82582558
2-isoquinolin-5-yl-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 79923607
N-(1-benzofuran-4-ylmethyl)-4-(3-fluoro-4-pyridinyl)-2-methylpiperazine-1-carboxamide
CID 166049434
5-(2,5-dimethylpiperazin-1-yl)isoquinoline
CID 64936926

Frequently Asked Questions

What is the IUPAC name of 3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one?
The IUPAC name of 3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one (CID 154839340) is 3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one.
What is the SMILES notation for 3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one?
The canonical SMILES for 3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one is CC1CN(c2cccc3cnccc23)CCN1C(=O)C1CCC(C(F)(F)F)NC1=O.
What is the InChIKey of 3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one?
The InChIKey is SZESIRPOTOQCMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2/c1-13-12-27(17-4-2-3-14-11-25-8-7-15(14)17)9-10-28(13)20(30)16-5-6-18(21(22,23)24)26-19(16)29/h2-4,7-8,11,13,16,18H,5-6,9-10,12H2,1H3,(H,26,29).
What are the key properties of 3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one?
3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one has a molecular weight of 420.44 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isoquinolin-5-yl-2-methylpiperazine-1-carbonyl)-6-(trifluoromethyl)piperidin-2-one is sourced from PubChem (CID 154839340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).