3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C29H27F3N4O — CID 58002850

IUPAC3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)CC(NCc2nccn2C)C3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H27F3N4O/c1-18-4-3-5-25(27(18)19-6-9-22(10-7-19)29(30,31)32)28(37)35-23-11-8-20-14-24(16-21(20)15-23)34-17-26-33-12-13-36(26)2/h3-13,15,24,34H,14,16-17H2,1-2H3,(H,35,37)
InChIKeyCSQUYFXIJAFOPF-UHFFFAOYSA-N
MW504.56 g/mol
LogP5.92
Rot. Bonds6

About 3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 58002850) has the molecular formula C29H27F3N4O and a molecular weight of 504.56 g/mol. Its IUPAC name is 3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID58002850
Molecular FormulaC29H27F3N4O
Molecular Weight504.56 g/mol
Exact Mass504.21
IUPAC Name3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESCc1cccc(C(=O)Nc2ccc3c(c2)CC(NCc2nccn2C)C3)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H27F3N4O/c1-18-4-3-5-25(27(18)19-6-9-22(10-7-19)29(30,31)32)28(37)35-23-11-8-20-14-24(16-21(20)15-23)34-17-26-33-12-13-36(26)2/h3-13,15,24,34H,14,16-17H2,1-2H3,(H,35,37)
InChIKeyCSQUYFXIJAFOPF-UHFFFAOYSA-N
XLogP5.92
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.56
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 162577425
N-[2-(cyclohexylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002817
N-[2-(2,2-dimethylpropanoylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943718
N-[(2S)-2-(1-benzofuran-2-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 24797979
N-[2-(butylsulfonylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 58002840
N-[2-(methanesulfonamidomethyl)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 11027521
N-[2-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943905
3-methyl-N-[(2S)-2-(quinolin-3-ylmethylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzenecarbothioamide
CID 58002862
2-[4-(1,1-difluoroethyl)phenyl]-N-[(2R)-2-(methanesulfonamido)-2,3-dihydro-1H-inden-5-yl]-3-methylbenzamide
CID 59943799
N-[(2S)-2-amino-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-1,3-dihydroinden-2-yl]-1,2-oxazole-5-carboxamide
CID 59943774
methyl 4-[3-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-7-yl]piperazine-1-carboxylate
CID 20772357
N-[2-(ethylcarbamoylamino)-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943858

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 58002850) is 3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is Cc1cccc(C(=O)Nc2ccc3c(c2)CC(NCc2nccn2C)C3)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is CSQUYFXIJAFOPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O/c1-18-4-3-5-25(27(18)19-6-9-22(10-7-19)29(30,31)32)28(37)35-23-11-8-20-14-24(16-21(20)15-23)34-17-26-33-12-13-36(26)2/h3-13,15,24,34H,14,16-17H2,1-2H3,(H,35,37).
What are the key properties of 3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 504.56 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-[(1-methylimidazol-2-yl)methylamino]-2,3-dihydro-1H-inden-5-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 58002850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).