ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate

C27H28FN5O3 — CID 166498730

IUPACethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)c2cnc(-c3c(-c4ccc(F)cc4)ncn3C(C)C)[nH]2)cc1
InChIInChI=1S/C27H28FN5O3/c1-4-36-23(34)14-7-18-5-12-21(13-6-18)31-27(35)22-15-29-26(32-22)25-24(30-16-33(25)17(2)3)19-8-10-20(28)11-9-19/h5-6,8-13,15-17H,4,7,14H2,1-3H3,(H,29,32)(H,31,35)
InChIKeyBRNUTVQZNNGABO-UHFFFAOYSA-N
MW489.55 g/mol
LogP5.41
Rot. Bonds9

About ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate

ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate (PubChem CID 166498730) has the molecular formula C27H28FN5O3 and a molecular weight of 489.55 g/mol. Its IUPAC name is ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
PubChem CID166498730
Molecular FormulaC27H28FN5O3
Molecular Weight489.55 g/mol
Exact Mass489.22
IUPAC Nameethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(NC(=O)c2cnc(-c3c(-c4ccc(F)cc4)ncn3C(C)C)[nH]2)cc1
InChIInChI=1S/C27H28FN5O3/c1-4-36-23(34)14-7-18-5-12-21(13-6-18)31-27(35)22-15-29-26(32-22)25-24(30-16-33(25)17(2)3)19-8-10-20(28)11-9-19/h5-6,8-13,15-17H,4,7,14H2,1-3H3,(H,29,32)(H,31,35)
InChIKeyBRNUTVQZNNGABO-UHFFFAOYSA-N
XLogP5.41
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.55
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate (CID 166498730) is ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate is CCOC(=O)CCc1ccc(NC(=O)c2cnc(-c3c(-c4ccc(F)cc4)ncn3C(C)C)[nH]2)cc1.
What is the InChIKey of ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate?
The InChIKey is BRNUTVQZNNGABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O3/c1-4-36-23(34)14-7-18-5-12-21(13-6-18)31-27(35)22-15-29-26(32-22)25-24(30-16-33(25)17(2)3)19-8-10-20(28)11-9-19/h5-6,8-13,15-17H,4,7,14H2,1-3H3,(H,29,32)(H,31,35).
What are the key properties of ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate?
ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate has a molecular weight of 489.55 g/mol, XLogP of 5.41, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[[2-[5-(4-fluorophenyl)-3-propan-2-ylimidazol-4-yl]-1H-imidazole-5-carbonyl]amino]phenyl]propanoate is sourced from PubChem (CID 166498730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).