N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

C15H16F3N5O — CID 146136574

IUPACN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCn1cnc(CNC(=O)N2CCc3cccc(C(F)(F)F)c3C2)n1
InChIInChI=1S/C15H16F3N5O/c1-22-9-20-13(21-22)7-19-14(24)23-6-5-10-3-2-4-12(11(10)8-23)15(16,17)18/h2-4,9H,5-8H2,1H3,(H,19,24)
InChIKeyFPCDOHNSMJYVJA-UHFFFAOYSA-N
MW339.32 g/mol
LogP2.10
Rot. Bonds2

About N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 146136574) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID146136574
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC NameN-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCn1cnc(CNC(=O)N2CCc3cccc(C(F)(F)F)c3C2)n1
InChIInChI=1S/C15H16F3N5O/c1-22-9-20-13(21-22)7-19-14(24)23-6-5-10-3-2-4-12(11(10)8-23)15(16,17)18/h2-4,9H,5-8H2,1H3,(H,19,24)
InChIKeyFPCDOHNSMJYVJA-UHFFFAOYSA-N
XLogP2.10
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 146136574) is N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is Cn1cnc(CNC(=O)N2CCc3cccc(C(F)(F)F)c3C2)n1.
What is the InChIKey of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is FPCDOHNSMJYVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O/c1-22-9-20-13(21-22)7-19-14(24)23-6-5-10-3-2-4-12(11(10)8-23)15(16,17)18/h2-4,9H,5-8H2,1H3,(H,19,24).
What are the key properties of N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 339.32 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-methyl-1,2,4-triazol-3-yl)methyl]-8-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 146136574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).