N-[[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid

C27H24F3N3O2 — CID 68603893

IUPACN-[[4-[3-(1H-pyrazol-5-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(-c2ccn[nH]2)c1
InChIInChI=1S/C25H23N3.C2HF3O2/c1-2-5-22-16-24(15-21(22)4-1)26-17-18-8-10-19(11-9-18)20-6-3-7-23(14-20)25-12-13-27-28-25;3-2(4,5)1(6)7/h1-14,24,26H,15-17H2,(H,27,28);(H,6,7)
InChIKeyMXXNMPLCCPXVEU-UHFFFAOYSA-N
MW479.50 g/mol
LogP5.63
Rot. Bonds5

About N-[[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid

N-[[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 68603893) has the molecular formula C27H24F3N3O2 and a molecular weight of 479.50 g/mol. Its IUPAC name is N-[[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid
PubChem CID68603893
Molecular FormulaC27H24F3N3O2
Molecular Weight479.50 g/mol
Exact Mass479.18
IUPAC NameN-[[4-[3-(1H-pyrazol-5-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(-c2ccn[nH]2)c1
InChIInChI=1S/C25H23N3.C2HF3O2/c1-2-5-22-16-24(15-21(22)4-1)26-17-18-8-10-19(11-9-18)20-6-3-7-23(14-20)25-12-13-27-28-25;3-2(4,5)1(6)7/h1-14,24,26H,15-17H2,(H,27,28);(H,6,7)
InChIKeyMXXNMPLCCPXVEU-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

2-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoic acid
CID 69602736
2-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]acetic acid
CID 69602785
2-[[2-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-2-(4-phenylphenyl)ethyl]amino]acetic acid
CID 69602835
methyl 3-[[[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-(4-phenylphenyl)methyl]amino]propanoate
CID 70037100
2-[[[2,3-bis(trifluoromethyl)phenyl]-(4-phenylphenyl)-(1H-pyrazol-4-yl)methyl]amino]acetic acid
CID 87908702
1-phenyl-N-[[3-(1H-pyrazol-5-yl)phenyl]methyl]methanamine;2,2,2-trifluoroacetic acid
CID 88406559
2-[[[4-fluoro-3-(4-phenylphenyl)phenyl]-(1H-pyrazol-4-yl)methyl]amino]propanoic acid
CID 91575236
N-[[4-[3-(2H-triazol-4-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid
CID 117666573
5-[3-[4-[2-(2,3-dihydro-1H-inden-2-yl)ethyl]phenyl]phenyl]-1H-pyrazole;2,2,2-trifluoroacetic acid
CID 123779694
3-[5-[5-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]-1,3-dihydroisoindol-2-yl]propanoic acid
CID 141260656
3-[3-[4-[3-[4-cyclohexyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid
CID 141317850
3-[3-[4-[3-[4-phenyl-3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl]phenyl]pyrrolidin-1-yl]propanoic acid
CID 141317851

Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid (CID 68603893) is N-[[4-[3-(1H-pyrazol-5-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-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-pyrazol-5-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(-c2ccn[nH]2)c1.
What is the InChIKey of N-[[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MXXNMPLCCPXVEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3.C2HF3O2/c1-2-5-22-16-24(15-21(22)4-1)26-17-18-8-10-19(11-9-18)20-6-3-7-23(14-20)25-12-13-27-28-25;3-2(4,5)1(6)7/h1-14,24,26H,15-17H2,(H,27,28);(H,6,7).
What are the key properties of N-[[4-[3-(1H-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-pyrazol-5-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-pyrazol-5-yl)phenyl]phenyl]methyl]-2,3-dihydro-1H-inden-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68603893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).