N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide

C21H19F3N4O — CID 161309658

IUPACN-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCNCC1)c1nccc2ccccc12
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)15-5-6-18(28-11-9-25-10-12-28)17(13-15)27-20(29)19-16-4-2-1-3-14(16)7-8-26-19/h1-8,13,25H,9-12H2,(H,27,29)
InChIKeyVISGEEUNUYEHPF-UHFFFAOYSA-N
MW400.40 g/mol
LogP3.92
Rot. Bonds3

About N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide

N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide (PubChem CID 161309658) has the molecular formula C21H19F3N4O and a molecular weight of 400.40 g/mol. Its IUPAC name is N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide
PubChem CID161309658
Molecular FormulaC21H19F3N4O
Molecular Weight400.40 g/mol
Exact Mass400.15
IUPAC NameN-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCNCC1)c1nccc2ccccc12
InChIInChI=1S/C21H19F3N4O/c22-21(23,24)15-5-6-18(28-11-9-25-10-12-28)17(13-15)27-20(29)19-16-4-2-1-3-14(16)7-8-26-19/h1-8,13,25H,9-12H2,(H,27,29)
InChIKeyVISGEEUNUYEHPF-UHFFFAOYSA-N
XLogP3.92
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.40
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide
CID 60604524
N-methyl-4-[4-[[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 58919791
N-[2-(4-hydroxyazepan-1-yl)-5-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 151283957
1-[7-(trifluoromethyl)naphthalen-1-yl]piperazine;dihydrochloride
CID 69163017
N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide;dihydrochloride
CID 119828226
N-(3-piperazin-1-ylpropyl)isoquinoline-1-carboxamide;dihydrochloride
CID 119392304
2-iodo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067749
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-naphthalen-1-ylsulfanylacetamide
CID 39923349
N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-2-phthalazin-1-yloxyacetamide
CID 2548899
2-bromo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 4028135
4-bromo-5-propan-2-yl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 56582193
N-[2-[4-(1,3-oxazol-4-ylmethyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]pyrimidine-2-carboxamide
CID 129032655

Frequently Asked Questions

What is the IUPAC name of N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide?
The IUPAC name of N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide (CID 161309658) is N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide.
What is the SMILES notation for N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide?
The canonical SMILES for N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide is O=C(Nc1cc(C(F)(F)F)ccc1N1CCNCC1)c1nccc2ccccc12.
What is the InChIKey of N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide?
The InChIKey is VISGEEUNUYEHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O/c22-21(23,24)15-5-6-18(28-11-9-25-10-12-28)17(13-15)27-20(29)19-16-4-2-1-3-14(16)7-8-26-19/h1-8,13,25H,9-12H2,(H,27,29).
What are the key properties of N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide?
N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide has a molecular weight of 400.40 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-piperazin-1-yl-5-(trifluoromethyl)phenyl]isoquinoline-1-carboxamide is sourced from PubChem (CID 161309658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).