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

C27H24F3N3O2 — CID 68604621

IUPACN-[[4-[3-(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(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc(-c2ncc[nH]2)c1
InChIInChI=1S/C25H23N3.C2HF3O2/c1-2-5-22-16-24(15-21(22)4-1)28-17-18-8-10-19(11-9-18)20-6-3-7-23(14-20)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)
InChIKeyPKUGUERWIWVUID-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.63
Rot. Bonds5

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

N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 68604621) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid
PubChem CID68604621
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC NameN-[[4-[3-(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(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc(-c2ncc[nH]2)c1
InChIInChI=1S/C25H23N3.C2HF3O2/c1-2-5-22-16-24(15-21(22)4-1)28-17-18-8-10-19(11-9-18)20-6-3-7-23(14-20)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)
InChIKeyPKUGUERWIWVUID-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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Related Compounds

CID 52941610
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CID 76845973
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CID 24863566
CID 24863566
CID 57107616
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CID 58725049
CID 58725049
CID 66820357
CID 66820357
CID 68488559
CID 68488559
CID 68490423
CID 68490423
CID 68492213
CID 68492213
CID 68493481
CID 68493481
CID 68493612
CID 68493612
CID 68602743
CID 68602743

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid (CID 68604621) is N-[[4-[3-(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-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(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(-c2ccc(CNC3Cc4ccccc4C3)cc2)cc(-c2ncc[nH]2)c1.
What is the InChIKey of N-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is PKUGUERWIWVUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3.C2HF3O2/c1-2-5-22-16-24(15-21(22)4-1)28-17-18-8-10-19(11-9-18)20-6-3-7-23(14-20)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-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(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-[[4-[3-(1H-imidazol-2-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68604621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).