(4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

C25H22F4N2O2 — CID 68566035

IUPAC(4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1CCC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21FN2.C2HF3O2/c24-20-14-8-7-9-17(20)15-16-21-25-22(18-10-3-1-4-11-18)23(26-21)19-12-5-2-6-13-19;3-2(4,5)1(6)7/h1-14,22-23H,15-16H2,(H,25,26);(H,6,7)/t22-,23+;
InChIKeyNKYPLFIVZUIPON-ZJXXCOCUSA-N
MW458.46 g/mol
LogP5.88
Rot. Bonds5

About (4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

(4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 68566035) has the molecular formula C25H22F4N2O2 and a molecular weight of 458.46 g/mol. Its IUPAC name is (4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID68566035
Molecular FormulaC25H22F4N2O2
Molecular Weight458.46 g/mol
Exact Mass458.16
IUPAC Name(4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESFc1ccccc1CCC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21FN2.C2HF3O2/c24-20-14-8-7-9-17(20)15-16-21-25-22(18-10-3-1-4-11-18)23(26-21)19-12-5-2-6-13-19;3-2(4,5)1(6)7/h1-14,22-23H,15-16H2,(H,25,26);(H,6,7)/t22-,23+;
InChIKeyNKYPLFIVZUIPON-ZJXXCOCUSA-N
XLogP5.88
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68568599
(4S,5R)-2-[(2-fluorophenyl)methylsulfanyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;hydrochloride
CID 68567332
(4S,5R)-2-[[(4S,5R)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methylsulfanylmethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 91220935
(4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68569783
2-[(3-fluoro-4-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567393
3-(2-fluorophenyl)propanoic acid
CID 2063866
3-[[4-[(2-fluorophenyl)methyl]piperidin-1-yl]methyl]-5-methyl-1,2-oxazole;2,2,2-trifluoroacetic acid
CID 154888259
(5R,6S)-5-[(2,5-difluoro-4-pyridinyl)methylamino]-6-phenylpiperidin-2-one;2,2,2-trifluoroacetic acid
CID 146133740
1,5-bis(2-fluorophenyl)pentan-3-one
CID 70057472
2-[4-[3-(2-fluorophenyl)propyl]piperazin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154886082
2-[2-(2-fluorophenyl)ethylamino]-2-methylbutanoic acid
CID 114994555
1-cyclopropyl-3-(2-fluorophenyl)propan-1-one
CID 63351757

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 68566035) is (4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is Fc1ccccc1CCC1=N[C@@H](c2ccccc2)[C@@H](c2ccccc2)N1.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is NKYPLFIVZUIPON-ZJXXCOCUSA-N. The full InChI is InChI=1S/C23H21FN2.C2HF3O2/c24-20-14-8-7-9-17(20)15-16-21-25-22(18-10-3-1-4-11-18)23(26-21)19-12-5-2-6-13-19;3-2(4,5)1(6)7/h1-14,22-23H,15-16H2,(H,25,26);(H,6,7)/t22-,23+;.
What are the key properties of (4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 458.46 g/mol, XLogP of 5.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68566035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).