2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

C23H21F3N4O2 — CID 134518237

IUPAC2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCC(=O)N1CCc2cc(C(=O)Nc3cn(Cc4cccc(C(F)(F)F)c4)cn3)ccc2C1
InChIInChI=1S/C23H21F3N4O2/c1-15(31)30-8-7-17-10-18(5-6-19(17)12-30)22(32)28-21-13-29(14-27-21)11-16-3-2-4-20(9-16)23(24,25)26/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,28,32)
InChIKeyJLPWJNBNGGYFBD-UHFFFAOYSA-N
MW442.44 g/mol
LogP4.11
Rot. Bonds4

About 2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide

2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 134518237) has the molecular formula C23H21F3N4O2 and a molecular weight of 442.44 g/mol. Its IUPAC name is 2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID134518237
Molecular FormulaC23H21F3N4O2
Molecular Weight442.44 g/mol
Exact Mass442.16
IUPAC Name2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCC(=O)N1CCc2cc(C(=O)Nc3cn(Cc4cccc(C(F)(F)F)c4)cn3)ccc2C1
InChIInChI=1S/C23H21F3N4O2/c1-15(31)30-8-7-17-10-18(5-6-19(17)12-30)22(32)28-21-13-29(14-27-21)11-16-3-2-4-20(9-16)23(24,25)26/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,28,32)
InChIKeyJLPWJNBNGGYFBD-UHFFFAOYSA-N
XLogP4.11
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 134518237) is 2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is CC(=O)N1CCc2cc(C(=O)Nc3cn(Cc4cccc(C(F)(F)F)c4)cn3)ccc2C1.
What is the InChIKey of 2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is JLPWJNBNGGYFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2/c1-15(31)30-8-7-17-10-18(5-6-19(17)12-30)22(32)28-21-13-29(14-27-21)11-16-3-2-4-20(9-16)23(24,25)26/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,28,32).
What are the key properties of 2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 442.44 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 134518237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).