(4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

C24H19ClF4N2O2 — CID 68568599

IUPAC(4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESFc1cccc(Cl)c1CC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18ClFN2.C2HF3O2/c23-18-12-7-13-19(24)17(18)14-20-25-21(15-8-3-1-4-9-15)22(26-20)16-10-5-2-6-11-16;3-2(4,5)1(6)7/h1-13,21-22H,14H2,(H,25,26);(H,6,7)/t21-,22+;
InChIKeyKKZGFJBAMRXZQP-WHXBIKBMSA-N
MW478.87 g/mol
LogP6.14
Rot. Bonds4

About (4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

(4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 68568599) has the molecular formula C24H19ClF4N2O2 and a molecular weight of 478.87 g/mol. Its IUPAC name is (4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID68568599
Molecular FormulaC24H19ClF4N2O2
Molecular Weight478.87 g/mol
Exact Mass478.11
IUPAC Name(4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESFc1cccc(Cl)c1CC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H18ClFN2.C2HF3O2/c23-18-12-7-13-19(24)17(18)14-20-25-21(15-8-3-1-4-9-15)22(26-20)16-10-5-2-6-11-16;3-2(4,5)1(6)7/h1-13,21-22H,14H2,(H,25,26);(H,6,7)/t21-,22+;
InChIKeyKKZGFJBAMRXZQP-WHXBIKBMSA-N
XLogP6.14
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.87
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4R,5S)-2-[(2,6-difluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68568336
(4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68566035
N-[[(4R,5S)-4,5-diphenyl-4,5-dihydro-1H-imidazol-2-yl]methyl]-1-phenylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 87499485
(4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68568371
(4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68568413
2-[(3-fluoro-4-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567393
(4S,5R)-2-[(3-fluoro-4-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole
CID 68567391
(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
2-[(2-chloro-6-fluorophenyl)methyl]-4-methyl-1,4-dihydroimidazol-5-one
CID 106952082
2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1H-imidazole-4-carboxylic acid
CID 82305221
(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-(2-chloro-6-fluorophenyl)-N-methyl-N-[(5-methyl-1H-imidazol-2-yl)methyl]ethanamine;bis(2,2,2-trifluoroacetic acid)
CID 154885257

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (CID 68568599) is (4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is Fc1cccc(Cl)c1CC1=N[C@H](c2ccccc2)[C@H](c2ccccc2)N1.O=C(O)C(F)(F)F.
What is the InChIKey of (4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is KKZGFJBAMRXZQP-WHXBIKBMSA-N. The full InChI is InChI=1S/C22H18ClFN2.C2HF3O2/c23-18-12-7-13-19(24)17(18)14-20-25-21(15-8-3-1-4-9-15)22(26-20)16-10-5-2-6-11-16;3-2(4,5)1(6)7/h1-13,21-22H,14H2,(H,25,26);(H,6,7)/t21-,22+;.
What are the key properties of (4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 478.87 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68568599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).