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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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).