N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid)

C27H25F6N3O4 — CID 87499485

IUPACN-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CNCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
InChIInChI=1S/C23H23N3.2C2HF3O2/c1-4-10-18(11-5-1)16-24-17-21-25-22(19-12-6-2-7-13-19)23(26-21)20-14-8-3-9-15-20;2*3-2(4,5)1(6)7/h1-15,22-24H,16-17H2,(H,25,26);2*(H,6,7)/t22-,23+;;
InChIKeyKWSNDGJRXMCCLX-AJFFIPFFSA-N
MW569.50 g/mol
LogP5.53
Rot. Bonds6

About N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid)

N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87499485) has the molecular formula C27H25F6N3O4 and a molecular weight of 569.50 g/mol. Its IUPAC name is N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound NameN-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87499485
Molecular FormulaC27H25F6N3O4
Molecular Weight569.50 g/mol
Exact Mass569.17
IUPAC NameN-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CNCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1
InChIInChI=1S/C23H23N3.2C2HF3O2/c1-4-10-18(11-5-1)16-24-17-21-25-22(19-12-6-2-7-13-19)23(26-21)20-14-8-3-9-15-20;2*3-2(4,5)1(6)7/h1-15,22-24H,16-17H2,(H,25,26);2*(H,6,7)/t22-,23+;;
InChIKeyKWSNDGJRXMCCLX-AJFFIPFFSA-N
XLogP5.53
TPSA111.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.50
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid) (CID 87499485) is N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CNCC2=N[C@H](c3ccccc3)[C@H](c3ccccc3)N2)cc1.
What is the InChIKey of N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KWSNDGJRXMCCLX-AJFFIPFFSA-N. The full InChI is InChI=1S/C23H23N3.2C2HF3O2/c1-4-10-18(11-5-1)16-24-17-21-25-22(19-12-6-2-7-13-19)23(26-21)20-14-8-3-9-15-20;2*3-2(4,5)1(6)7/h1-15,22-24H,16-17H2,(H,25,26);2*(H,6,7)/t22-,23+;;.
What are the key properties of N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid)?
N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.50 g/mol, XLogP of 5.53, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87499485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).