(4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

C27H25F5N2O4 — CID 68569783

IUPAC(4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCC2=N[C@@H](c3cccc(F)c3)[C@@H](c3cccc(F)c3)N2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24F2N2O2.C2HF3O2/c1-30-21-11-9-16(13-22(21)31-2)10-12-23-28-24(17-5-3-7-19(26)14-17)25(29-23)18-6-4-8-20(27)15-18;3-2(4,5)1(6)7/h3-9,11,13-15,24-25H,10,12H2,1-2H3,(H,28,29);(H,6,7)/t24-,25+;
InChIKeyIGFVZFRYWCIFOL-GMFOKBBGSA-N
MW536.50 g/mol
LogP6.03
Rot. Bonds7

About (4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid

(4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid (PubChem CID 68569783) has the molecular formula C27H25F5N2O4 and a molecular weight of 536.50 g/mol. Its IUPAC name is (4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
PubChem CID68569783
Molecular FormulaC27H25F5N2O4
Molecular Weight536.50 g/mol
Exact Mass536.17
IUPAC Name(4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(CCC2=N[C@@H](c3cccc(F)c3)[C@@H](c3cccc(F)c3)N2)cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24F2N2O2.C2HF3O2/c1-30-21-11-9-16(13-22(21)31-2)10-12-23-28-24(17-5-3-7-19(26)14-17)25(29-23)18-6-4-8-20(27)15-18;3-2(4,5)1(6)7/h3-9,11,13-15,24-25H,10,12H2,1-2H3,(H,28,29);(H,6,7)/t24-,25+;
InChIKeyIGFVZFRYWCIFOL-GMFOKBBGSA-N
XLogP6.03
TPSA80.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(4R,5S)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68568413
(4R,5S)-4,5-bis(3-fluorophenyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-1H-imidazole
CID 11396286
(4R,5S)-2-[(2,5-dimethoxyphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68569350
(4S,5R)-2-[(5-fluoro-2-methylphenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68569844
(4S,5R)-2-[2-(2-fluorophenyl)ethyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68566035
(4R,5S)-2-[(4-fluorophenoxy)methyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
CID 59655530
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-(3-fluorophenyl)-3,4-dihydro-2H-pyridin-1-yl]ethanone
CID 141267546
(1R)-N-[(3,4-dimethoxyphenyl)methyl]-1-phenylethanamine;2,2,2-trifluoroacetic acid
CID 175721011
2-(5-fluoro-2-methoxyphenyl)-N-(3-piperidin-4-ylphenyl)acetamide;2,2,2-trifluoroacetic acid
CID 172895401
2-[2-(3,4-dimethoxyphenyl)ethyl-[1-(3-fluorophenyl)piperidin-4-yl]amino]acetic acid
CID 110161358
(4S,5R)-4,5-diphenyl-2-(phenylsulfanylmethyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68568371
(4R,5S)-2-[(2-chloro-6-fluorophenyl)methyl]-4,5-diphenyl-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid
CID 68568599

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of (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) is (4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for (4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is COc1ccc(CCC2=N[C@@H](c3cccc(F)c3)[C@@H](c3cccc(F)c3)N2)cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of (4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
The InChIKey is IGFVZFRYWCIFOL-GMFOKBBGSA-N. The full InChI is InChI=1S/C25H24F2N2O2.C2HF3O2/c1-30-21-11-9-16(13-22(21)31-2)10-12-23-28-24(17-5-3-7-19(26)14-17)25(29-23)18-6-4-8-20(27)15-18;3-2(4,5)1(6)7/h3-9,11,13-15,24-25H,10,12H2,1-2H3,(H,28,29);(H,6,7)/t24-,25+;.
What are the key properties of (4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid?
(4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid has a molecular weight of 536.50 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-2-[2-(3,4-dimethoxyphenyl)ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68569783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).