N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid

C27H24F3N3O2 — CID 68603070

IUPACN-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CNC2Cc3ccccc3C2)cc(-c2ccc(-c3ncc[nH]3)cc2)c1
InChIInChI=1S/C25H23N3.C2HF3O2/c1-2-6-23-16-24(15-22(23)5-1)28-17-18-4-3-7-21(14-18)19-8-10-20(11-9-19)25-26-12-13-27-25;3-2(4,5)1(6)7/h1-14,24,28H,15-17H2,(H,26,27);(H,6,7)
InChIKeyHBCZRLIETXVCEZ-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.63
Rot. Bonds5

About N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid

N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 68603070) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid
PubChem CID68603070
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC NameN-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CNC2Cc3ccccc3C2)cc(-c2ccc(-c3ncc[nH]3)cc2)c1
InChIInChI=1S/C25H23N3.C2HF3O2/c1-2-6-23-16-24(15-22(23)5-1)28-17-18-4-3-7-21(14-18)19-8-10-20(11-9-19)25-26-12-13-27-25;3-2(4,5)1(6)7/h1-14,24,28H,15-17H2,(H,26,27);(H,6,7)
InChIKeyHBCZRLIETXVCEZ-UHFFFAOYSA-N
XLogP5.63
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.50
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid (CID 68603070) is N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CNC2Cc3ccccc3C2)cc(-c2ccc(-c3ncc[nH]3)cc2)c1.
What is the InChIKey of N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is HBCZRLIETXVCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3.C2HF3O2/c1-2-6-23-16-24(15-22(23)5-1)28-17-18-4-3-7-21(14-18)19-8-10-20(11-9-19)25-26-12-13-27-25;3-2(4,5)1(6)7/h1-14,24,28H,15-17H2,(H,26,27);(H,6,7).
What are the key properties of N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?
N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 479.50 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[4-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68603070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).