3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C21H19F3N6O2 — CID 176676635

IUPAC3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCn1nc(-c2cccc(C(=O)NCC(F)(F)F)c2)nc1Nc1ccc2c(c1)CCNC2=O
InChIInChI=1S/C21H19F3N6O2/c1-30-20(27-15-5-6-16-12(10-15)7-8-25-19(16)32)28-17(29-30)13-3-2-4-14(9-13)18(31)26-11-21(22,23)24/h2-6,9-10H,7-8,11H2,1H3,(H,25,32)(H,26,31)(H,27,28,29)
InChIKeyQQMJJQTXTSGPRB-UHFFFAOYSA-N
MW444.42 g/mol
LogP2.80
Rot. Bonds5

About 3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 176676635) has the molecular formula C21H19F3N6O2 and a molecular weight of 444.42 g/mol. Its IUPAC name is 3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID176676635
Molecular FormulaC21H19F3N6O2
Molecular Weight444.42 g/mol
Exact Mass444.15
IUPAC Name3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCn1nc(-c2cccc(C(=O)NCC(F)(F)F)c2)nc1Nc1ccc2c(c1)CCNC2=O
InChIInChI=1S/C21H19F3N6O2/c1-30-20(27-15-5-6-16-12(10-15)7-8-25-19(16)32)28-17(29-30)13-3-2-4-14(9-13)18(31)26-11-21(22,23)24/h2-6,9-10H,7-8,11H2,1H3,(H,25,32)(H,26,31)(H,27,28,29)
InChIKeyQQMJJQTXTSGPRB-UHFFFAOYSA-N
XLogP2.80
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.42
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 176676635) is 3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is Cn1nc(-c2cccc(C(=O)NCC(F)(F)F)c2)nc1Nc1ccc2c(c1)CCNC2=O.
What is the InChIKey of 3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is QQMJJQTXTSGPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O2/c1-30-20(27-15-5-6-16-12(10-15)7-8-25-19(16)32)28-17(29-30)13-3-2-4-14(9-13)18(31)26-11-21(22,23)24/h2-6,9-10H,7-8,11H2,1H3,(H,25,32)(H,26,31)(H,27,28,29).
What are the key properties of 3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 444.42 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-methyl-5-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 176676635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).