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

C22H21F3N4O — CID 134518215

IUPAC2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN1CCc2cc(C(=O)Nc3cn(Cc4cccc(C(F)(F)F)c4)cn3)ccc2C1
InChIInChI=1S/C22H21F3N4O/c1-28-8-7-16-10-17(5-6-18(16)12-28)21(30)27-20-13-29(14-26-20)11-15-3-2-4-19(9-15)22(23,24)25/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,27,30)
InChIKeyOTIOSUCUKSTNRR-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.19
Rot. Bonds4

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

2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (PubChem CID 134518215) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.

Molecular Properties

Compound Name2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
PubChem CID134518215
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
SMILESCN1CCc2cc(C(=O)Nc3cn(Cc4cccc(C(F)(F)F)c4)cn3)ccc2C1
InChIInChI=1S/C22H21F3N4O/c1-28-8-7-16-10-17(5-6-18(16)12-28)21(30)27-20-13-29(14-26-20)11-15-3-2-4-19(9-15)22(23,24)25/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,27,30)
InChIKeyOTIOSUCUKSTNRR-UHFFFAOYSA-N
XLogP4.19
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-N-[1-[(3-methylphenyl)methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 135209368
4,4-dimethyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-2,3-dihydro-1H-isoquinoline-6-carboxamide
CID 135211826
N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-5,6,7,8-tetrahydro-1,7-naphthyridine-3-carboxamide
CID 134518216
6-[(1-benzylimidazol-4-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 134518248
6-chloro-5-methoxy-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233123
5-bromo-6-(1,2-dihydroxyethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233156
N-[1-[(3-hydroxyphenyl)methyl]imidazol-4-yl]-1,2,3,4-tetrahydroisoquinoline-6-carboxamide
CID 135209383
5-bromo-6-ethenyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-3-carboxamide
CID 129233338
2-(hydroxymethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-1,3-thiazole-5-carboxamide
CID 129205666
4-ethyl-5-(methylaminomethyl)-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]pyridine-2-carboxamide
CID 134525338
1-[[3-(trifluoromethyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 86277033
N-(1-benzylimidazol-4-yl)-1-(2-chloroacetyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 170709749

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The IUPAC name of 2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide (CID 134518215) is 2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide.
What is the SMILES notation for 2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The canonical SMILES for 2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is CN1CCc2cc(C(=O)Nc3cn(Cc4cccc(C(F)(F)F)c4)cn3)ccc2C1.
What is the InChIKey of 2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
The InChIKey is OTIOSUCUKSTNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-28-8-7-16-10-17(5-6-18(16)12-28)21(30)27-20-13-29(14-26-20)11-15-3-2-4-19(9-15)22(23,24)25/h2-6,9-10,13-14H,7-8,11-12H2,1H3,(H,27,30).
What are the key properties of 2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide?
2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide has a molecular weight of 414.43 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[1-[[3-(trifluoromethyl)phenyl]methyl]imidazol-4-yl]-3,4-dihydro-1H-isoquinoline-6-carboxamide is sourced from PubChem (CID 134518215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).