N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

C23H26FN5O — CID 55586655

IUPACN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCC(C)(C)N2CCc3ccccc3C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C23H26FN5O/c1-16-26-21(27-29(16)20-10-8-19(24)9-11-20)22(30)25-15-23(2,3)28-13-12-17-6-4-5-7-18(17)14-28/h4-11H,12-15H2,1-3H3,(H,25,30)
InChIKeyOKQFFKYPVBPMGI-UHFFFAOYSA-N
MW407.49 g/mol
LogP3.28
Rot. Bonds5

About N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (PubChem CID 55586655) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
PubChem CID55586655
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC NameN-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)NCC(C)(C)N2CCc3ccccc3C2)nn1-c1ccc(F)cc1
InChIInChI=1S/C23H26FN5O/c1-16-26-21(27-29(16)20-10-8-19(24)9-11-20)22(30)25-15-23(2,3)28-13-12-17-6-4-5-7-18(17)14-28/h4-11H,12-15H2,1-3H3,(H,25,30)
InChIKeyOKQFFKYPVBPMGI-UHFFFAOYSA-N
XLogP3.28
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119249141
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methoxybenzamide
CID 32764937
1-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111504846
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 32767835
1-(4-fluorophenyl)-5-methyl-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 56518380
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxamide
CID 55690485
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorobenzoyl)piperidine-4-carboxamide
CID 32764270
1-(4-chlorophenyl)-N-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-methylpropyl]-5-methyl-1,2,4-triazole-3-carboxamide
CID 32716911
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide;dihydrochloride
CID 119850045
N-(2,2-dichloroethyl)-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 126826968
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,5-dimethoxybenzamide
CID 32765219
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2,3-dimethoxybenzamide
CID 32765213

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide (CID 55586655) is N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)NCC(C)(C)N2CCc3ccccc3C2)nn1-c1ccc(F)cc1.
What is the InChIKey of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
The InChIKey is OKQFFKYPVBPMGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-16-26-21(27-29(16)20-10-8-19(24)9-11-20)22(30)25-15-23(2,3)28-13-12-17-6-4-5-7-18(17)14-28/h4-11H,12-15H2,1-3H3,(H,25,30).
What are the key properties of N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide?
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide has a molecular weight of 407.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-1-(4-fluorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55586655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).