3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid

C26H25F3N2O3 — CID 68603721

IUPAC3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(CNC2Cc3ccccc3C2)ccc1-c1cccc(C(N)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N2O.C2HF3O2/c1-16-11-17(15-26-22-13-18-5-2-3-6-19(18)14-22)9-10-23(16)20-7-4-8-21(12-20)24(25)27;3-2(4,5)1(6)7/h2-12,22,26H,13-15H2,1H3,(H2,25,27);(H,6,7)
InChIKeyBJCKAARJANRVAE-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.65
Rot. Bonds5

About 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid

3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 68603721) has the molecular formula C26H25F3N2O3 and a molecular weight of 470.49 g/mol. Its IUPAC name is 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID68603721
Molecular FormulaC26H25F3N2O3
Molecular Weight470.49 g/mol
Exact Mass470.18
IUPAC Name3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(CNC2Cc3ccccc3C2)ccc1-c1cccc(C(N)=O)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H24N2O.C2HF3O2/c1-16-11-17(15-26-22-13-18-5-2-3-6-19(18)14-22)9-10-23(16)20-7-4-8-21(12-20)24(25)27;3-2(4,5)1(6)7/h2-12,22,26H,13-15H2,1H3,(H2,25,27);(H,6,7)
InChIKeyBJCKAARJANRVAE-UHFFFAOYSA-N
XLogP4.65
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid (CID 68603721) is 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid is Cc1cc(CNC2Cc3ccccc3C2)ccc1-c1cccc(C(N)=O)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is BJCKAARJANRVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O.C2HF3O2/c1-16-11-17(15-26-22-13-18-5-2-3-6-19(18)14-22)9-10-23(16)20-7-4-8-21(12-20)24(25)27;3-2(4,5)1(6)7/h2-12,22,26H,13-15H2,1H3,(H2,25,27);(H,6,7).
What are the key properties of 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid?
3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 470.49 g/mol, XLogP of 4.65, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2,3-dihydro-1H-inden-2-ylamino)methyl]-2-methylphenyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68603721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).