1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide

C21H21F2N5O — CID 120882636

IUPAC1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)Nc2ccc3c(c2F)CCNC3)nn1-c1ccccc1F
InChIInChI=1S/C21H21F2N5O/c1-12(2)20-26-19(27-28(20)17-6-4-3-5-15(17)22)21(29)25-16-8-7-13-11-24-10-9-14(13)18(16)23/h3-8,12,24H,9-11H2,1-2H3,(H,25,29)
InChIKeySSFDKVVSUNTKPV-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.57
Rot. Bonds4

About 1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide

1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 120882636) has the molecular formula C21H21F2N5O and a molecular weight of 397.43 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID120882636
Molecular FormulaC21H21F2N5O
Molecular Weight397.43 g/mol
Exact Mass397.17
IUPAC Name1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILESCC(C)c1nc(C(=O)Nc2ccc3c(c2F)CCNC3)nn1-c1ccccc1F
InChIInChI=1S/C21H21F2N5O/c1-12(2)20-26-19(27-28(20)17-6-4-3-5-15(17)22)21(29)25-16-8-7-13-11-24-10-9-14(13)18(16)23/h3-8,12,24H,9-11H2,1-2H3,(H,25,29)
InChIKeySSFDKVVSUNTKPV-UHFFFAOYSA-N
XLogP3.57
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-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

1-(2-chlorophenyl)-5-propan-2-yl-N-(1,2,3,4-tetrahydroisoquinolin-8-yl)-1,2,4-triazole-3-carboxamide
CID 167928976
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-4-propan-2-ylbenzamide
CID 120881766
1-(2-fluorophenyl)-N-(2-piperidin-3-ylethyl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 119557786
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-4-propan-2-ylpyrimidine-5-carboxamide;hydrochloride
CID 120882689
1-(2-fluorophenyl)-N-(3-methylpiperidin-4-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide;hydrochloride
CID 120556336
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,3,5-trimethylpyrazole-4-carboxamide;hydrochloride
CID 120883127
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
CID 120883484
1-(2-fluorophenyl)-N-(1-hydroxy-2-methylpropan-2-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide
CID 110000868
1,4-diazepan-1-yl-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119416977
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 120882850
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3,4-dimethylbenzamide
CID 120883840
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2,5-dimethyl-1-propan-2-ylpyrrole-3-carboxamide;hydrochloride
CID 120882169

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 120882636) is 1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide is CC(C)c1nc(C(=O)Nc2ccc3c(c2F)CCNC3)nn1-c1ccccc1F.
What is the InChIKey of 1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is SSFDKVVSUNTKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2N5O/c1-12(2)20-26-19(27-28(20)17-6-4-3-5-15(17)22)21(29)25-16-8-7-13-11-24-10-9-14(13)18(16)23/h3-8,12,24H,9-11H2,1-2H3,(H,25,29).
What are the key properties of 1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide?
1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 397.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-5-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 120882636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).