N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide

C17H16F3N3O2 — CID 71889050

IUPACN-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
SMILESO=C(Nc1cccc2cnccc12)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)12-4-2-8-23(10-12)16(25)15(24)22-14-5-1-3-11-9-21-7-6-13(11)14/h1,3,5-7,9,12H,2,4,8,10H2,(H,22,24)
InChIKeyFPRLCPNHRWYFBZ-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.97
Rot. Bonds1

About N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide

N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide (PubChem CID 71889050) has the molecular formula C17H16F3N3O2 and a molecular weight of 351.33 g/mol. Its IUPAC name is N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide.

Molecular Properties

Compound NameN-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
PubChem CID71889050
Molecular FormulaC17H16F3N3O2
Molecular Weight351.33 g/mol
Exact Mass351.12
IUPAC NameN-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide
SMILESO=C(Nc1cccc2cnccc12)C(=O)N1CCCC(C(F)(F)F)C1
InChIInChI=1S/C17H16F3N3O2/c18-17(19,20)12-4-2-8-23(10-12)16(25)15(24)22-14-5-1-3-11-9-21-7-6-13(11)14/h1,3,5-7,9,12H,2,4,8,10H2,(H,22,24)
InChIKeyFPRLCPNHRWYFBZ-UHFFFAOYSA-N
XLogP2.97
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(3-hydrazinyl-4-pyridinyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 105072274
pyridin-4-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 764830
pyridin-4-yl-[3-(trifluoromethyl)piperidin-1-yl]methanone chloride
CID 21235844
N-isoquinolin-5-yl-3-[(2S)-2-methylpiperidin-1-yl]azetidine-1-carboxamide
CID 97435446
naphthalen-1-yl-[(3R)-3-(trifluoromethyl)piperidin-1-yl]methanone
CID 51556451
(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143678
N-isoquinolin-5-yl-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carboxamide
CID 78871875
(6-fluoro-2-pyridinyl)-[3-(trifluoromethyl)piperidin-1-yl]methanone
CID 115496980
(2R)-N-isoquinolin-5-yl-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 95150749
2-(3-chlorophenyl)-N-isoquinolin-5-ylpyrrolidine-1-carboxamide
CID 47049591
1-isoquinolin-5-yl-3-[3-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]urea
CID 25097760
2-amino-N-isoquinolin-5-ylcyclopropane-1-carboxamide
CID 114995606

Frequently Asked Questions

What is the IUPAC name of N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide?
The IUPAC name of N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide (CID 71889050) is N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide.
What is the SMILES notation for N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide?
The canonical SMILES for N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide is O=C(Nc1cccc2cnccc12)C(=O)N1CCCC(C(F)(F)F)C1.
What is the InChIKey of N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide?
The InChIKey is FPRLCPNHRWYFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F3N3O2/c18-17(19,20)12-4-2-8-23(10-12)16(25)15(24)22-14-5-1-3-11-9-21-7-6-13(11)14/h1,3,5-7,9,12H,2,4,8,10H2,(H,22,24).
What are the key properties of N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide?
N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide has a molecular weight of 351.33 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-isoquinolin-5-yl-2-oxo-2-[3-(trifluoromethyl)piperidin-1-yl]acetamide is sourced from PubChem (CID 71889050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).