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

C17H17ClF3N3O — CID 154878498

IUPAC1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(c2nc(Cl)cc3ccccc23)CC1
InChIInChI=1S/C17H17ClF3N3O/c18-14-9-12-3-1-2-4-13(12)15(23-14)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)
InChIKeyYVZACQMPRIOSKZ-UHFFFAOYSA-N
MW371.79 g/mol
LogP3.78
Rot. Bonds3

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

1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (PubChem CID 154878498) has the molecular formula C17H17ClF3N3O and a molecular weight of 371.79 g/mol. Its IUPAC name is 1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
PubChem CID154878498
Molecular FormulaC17H17ClF3N3O
Molecular Weight371.79 g/mol
Exact Mass371.10
IUPAC Name1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
SMILESO=C(NCC(F)(F)F)C1CCN(c2nc(Cl)cc3ccccc23)CC1
InChIInChI=1S/C17H17ClF3N3O/c18-14-9-12-3-1-2-4-13(12)15(23-14)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)
InChIKeyYVZACQMPRIOSKZ-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-(1-chloroisoquinolin-3-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 30869269
N-benzyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9041027
1-[1-(3-chloroisoquinolin-1-yl)pyrrolidin-3-yl]-3-(4-fluorophenyl)urea
CID 154878520
1-quinazolin-4-yl-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133326896
1-[2-(4-oxoquinazolin-3-yl)acetyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 37364453
1-(2-ethylquinolin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 133402580
N-(2-hydroxyethyl)-1-quinazolin-4-ylpiperidine-4-carboxamide
CID 47807499
N-[(2-chlorophenyl)methyl]-1-(8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-6-yl)piperidine-4-carboxamide
CID 27372557
1-(4-hydroxypiperidin-1-yl)isoquinoline-3-carboxylic acid
CID 43343423
N-benzyl-1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892456
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-(2-hydroxy-2-phenylethyl)piperidine-4-carboxamide
CID 55376305
N-(3-chloro-4-methoxyphenyl)-1-isoquinolin-1-ylpiperidine-4-carboxamide
CID 155544056

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide (CID 154878498) is 1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is O=C(NCC(F)(F)F)C1CCN(c2nc(Cl)cc3ccccc23)CC1.
What is the InChIKey of 1-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
The InChIKey is YVZACQMPRIOSKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O/c18-14-9-12-3-1-2-4-13(12)15(23-14)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-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide?
1-(3-chloroisoquinolin-1-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-(3-chloroisoquinolin-1-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide is sourced from PubChem (CID 154878498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).