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

C23H23F3N4O — CID 135211826

IUPAC4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide
SMILESCC1(C)CNCc2ccc(C(=O)Nc3cn(Cc4cccc(C(F)(F)F)c4)cn3)cc21
InChIInChI=1S/C23H23F3N4O/c1-22(2)13-27-10-17-7-6-16(9-19(17)22)21(31)29-20-12-30(14-28-20)11-15-4-3-5-18(8-15)23(24,25)26/h3-9,12,14,27H,10-11,13H2,1-2H3,(H,29,31)
InChIKeyLCPMNGACTALWGZ-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.58
Rot. Bonds4

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

4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 135211826) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is 4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID135211826
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide
SMILESCC1(C)CNCc2ccc(C(=O)Nc3cn(Cc4cccc(C(F)(F)F)c4)cn3)cc21
InChIInChI=1S/C23H23F3N4O/c1-22(2)13-27-10-17-7-6-16(9-19(17)22)21(31)29-20-12-30(14-28-20)11-15-4-3-5-18(8-15)23(24,25)26/h3-9,12,14,27H,10-11,13H2,1-2H3,(H,29,31)
InChIKeyLCPMNGACTALWGZ-UHFFFAOYSA-N
XLogP4.58
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 134518215
N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 134518216
6-chloro-5-methoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233123
N-[1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 135209383
tert-butyl 4,4-dimethyl-6-[[1-[(3-methylphenyl)methyl]imidazol-4-yl]carbamoyl]-1,3-dihydroisoquinoline-2-carboxylate
CID 135209334
5-bromo-6-(1,2-dihydroxyethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233156
5-bromo-6-ethenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233338
4-ethyl-5-(methylaminomethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-2-carboxamide
CID 134525338
2-(hydroxymethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,3-thiazole-5-carboxamide
CID 129205666
2-methyl-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 135209368
N-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-amine;4,5,6,7-tetrahydrothieno[2,3-c]pyridine-2-carbaldehyde
CID 145217364
4-fluoro-N-[5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-3-yl]benzamide
CID 19392877

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide (CID 135211826) is 4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide is CC1(C)CNCc2ccc(C(=O)Nc3cn(Cc4cccc(C(F)(F)F)c4)cn3)cc21.
What is the InChIKey of 4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is LCPMNGACTALWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-22(2)13-27-10-17-7-6-16(9-19(17)22)21(31)29-20-12-30(14-28-20)11-15-4-3-5-18(8-15)23(24,25)26/h3-9,12,14,27H,10-11,13H2,1-2H3,(H,29,31).
What are the key properties of 4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide?
4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 4.58, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 135211826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).