5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid

C26H23F2N3O2 — CID 70157075

IUPAC5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid
SMILESO=C(O)c1cc(CNC(Cn2ccnc2)c2ccc(F)cc2)ccc1Cc1ccc(F)cc1
InChIInChI=1S/C26H23F2N3O2/c27-22-7-2-18(3-8-22)13-21-4-1-19(14-24(21)26(32)33)15-30-25(16-31-12-11-29-17-31)20-5-9-23(28)10-6-20/h1-12,14,17,25,30H,13,15-16H2,(H,32,33)
InChIKeyHJCMPMYXBHHLAX-UHFFFAOYSA-N
MW447.49 g/mol
LogP4.98
Rot. Bonds9

About 5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid

5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid (PubChem CID 70157075) has the molecular formula C26H23F2N3O2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid.

Molecular Properties

Compound Name5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid
PubChem CID70157075
Molecular FormulaC26H23F2N3O2
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid
SMILESO=C(O)c1cc(CNC(Cn2ccnc2)c2ccc(F)cc2)ccc1Cc1ccc(F)cc1
InChIInChI=1S/C26H23F2N3O2/c27-22-7-2-18(3-8-22)13-21-4-1-19(14-24(21)26(32)33)15-30-25(16-31-12-11-29-17-31)20-5-9-23(28)10-6-20/h1-12,14,17,25,30H,13,15-16H2,(H,32,33)
InChIKeyHJCMPMYXBHHLAX-UHFFFAOYSA-N
XLogP4.98
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-benzofuran-3-ylmethyl)-1-(4-fluorophenyl)-2-imidazol-1-ylethanamine
CID 166187485
2-[2-(4-fluorophenyl)ethyl]-4-[[1-(4-fluorophenyl)-2-imidazol-1-ylethoxy]methyl]benzoic acid
CID 70130758
1-(4-fluorophenyl)-N-(1-imidazol-1-ylpropan-2-yl)propan-1-amine
CID 43749780
N-[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]-2-methylbut-3-en-1-amine
CID 166310142
1-[2-(4-fluorophenyl)-2-phenylethyl]imidazole
CID 14211259
N-(cyclopent-2-en-1-ylmethyl)-1-(4-fluorophenyl)-2-imidazol-1-ylethanamine
CID 166251781
4-fluoro-3-[(1-imidazol-1-ylpropan-2-ylamino)methyl]benzoic acid
CID 107452763
1-imidazol-1-yl-N-[(4-propan-2-ylphenyl)methyl]propan-2-amine
CID 43435582
1-(4-fluorophenyl)-2-imidazol-1-ylethanamine
CID 16787972
N-[(2-chloro-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 54958468
(2S)-N-[(3-bromo-4-fluorophenyl)methyl]-1-imidazol-1-ylpropan-2-amine
CID 51683999
propan-2-yl (2S)-2-[[5-[[acetyl(2-imidazol-1-ylethyl)amino]-(4-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 57122840

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid?
The IUPAC name of 5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid (CID 70157075) is 5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid.
What is the SMILES notation for 5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid?
The canonical SMILES for 5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid is O=C(O)c1cc(CNC(Cn2ccnc2)c2ccc(F)cc2)ccc1Cc1ccc(F)cc1.
What is the InChIKey of 5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid?
The InChIKey is HJCMPMYXBHHLAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N3O2/c27-22-7-2-18(3-8-22)13-21-4-1-19(14-24(21)26(32)33)15-30-25(16-31-12-11-29-17-31)20-5-9-23(28)10-6-20/h1-12,14,17,25,30H,13,15-16H2,(H,32,33).
What are the key properties of 5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid?
5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid has a molecular weight of 447.49 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(4-fluorophenyl)-2-imidazol-1-ylethyl]amino]methyl]-2-[(4-fluorophenyl)methyl]benzoic acid is sourced from PubChem (CID 70157075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).