1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

C17H17ClF3N3O — CID 30869269

IUPAC1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(c2cc3ccccc3c(Cl)n2)CC1
InChIInChI=1S/C17H17ClF3N3O/c18-15-13-4-2-1-3-12(13)9-14(23-15)24-7-5-11(6-8-24)16(25)22-10-17(19,20)21/h1-4,9,11H,5-8,10H2,(H,22,25)
InChIKeyHVHLDILFNGAMLH-UHFFFAOYSA-N
MW371.79 g/mol
LogP3.78
Rot. Bonds3

About 1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide

1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 30869269) has the molecular formula C17H17ClF3N3O and a molecular weight of 371.79 g/mol. Its IUPAC name is 1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID30869269
Molecular FormulaC17H17ClF3N3O
Molecular Weight371.79 g/mol
Exact Mass371.10
IUPAC Name1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(c2cc3ccccc3c(Cl)n2)CC1
InChIInChI=1S/C17H17ClF3N3O/c18-15-13-4-2-1-3-12(13)9-14(23-15)24-7-5-11(6-8-24)16(25)22-10-17(19,20)21/h1-4,9,11H,5-8,10H2,(H,22,25)
InChIKeyHVHLDILFNGAMLH-UHFFFAOYSA-N
XLogP3.78
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.79
LogP ≤ 53.78
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

1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 154878498
2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 30756630
N-benzyl-2-[4-(1-chloroisoquinolin-3-yl)piperazin-1-yl]acetamide
CID 134006985
1-(5-nitro-2-pyridinyl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 34060407
N-benzyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892456
1-(6-chloropyridazin-3-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 35440215
1-[2-(4-oxoquinazolin-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 37364453
1-(6-chloro-2-methylpyrimidin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 133356405
1-(2-amino-6-chloropyrimidin-4-yl)-N-[2-(2-fluorophenyl)ethyl]piperidine-4-carboxamide
CID 51119698
1-(2-ethylquinolin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133402580
N-[(4-chlorophenyl)methyl]-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892464
3-[1-(1-chloroisoquinolin-3-yl)piperidin-4-yl]-5-cyclopropyl-1,2,4-oxadiazole
CID 133475197

Frequently Asked Questions

What is the IUPAC name of 1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 30869269) is 1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is O=C(NCC(F)(F)F)C1CCN(c2cc3ccccc3c(Cl)n2)CC1.
What is the InChIKey of 1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is HVHLDILFNGAMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O/c18-15-13-4-2-1-3-12(13)9-14(23-15)24-7-5-11(6-8-24)16(25)22-10-17(19,20)21/h1-4,9,11H,5-8,10H2,(H,22,25).
What are the key properties of 1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide has a molecular weight of 371.79 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 30869269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).