3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

C22H22F2N4O5 — CID 23740576

IUPAC3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(=O)N1CCN(C(=O)Nc2cccc(F)c2)C1C(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C22H22F2N4O5/c1-13(29)27-9-10-28(22(33)25-17-4-2-3-16(24)11-17)21(27)20(32)26-18(12-19(30)31)14-5-7-15(23)8-6-14/h2-8,11,18,21H,9-10,12H2,1H3,(H,25,33)(H,26,32)(H,30,31)
InChIKeyJAAQLJQFSDRJBC-UHFFFAOYSA-N
MW460.44 g/mol
LogP2.32
Rot. Bonds6

About 3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid

3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (PubChem CID 23740576) has the molecular formula C22H22F2N4O5 and a molecular weight of 460.44 g/mol. Its IUPAC name is 3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.

Molecular Properties

Compound Name3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
PubChem CID23740576
Molecular FormulaC22H22F2N4O5
Molecular Weight460.44 g/mol
Exact Mass460.16
IUPAC Name3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid
SMILESCC(=O)N1CCN(C(=O)Nc2cccc(F)c2)C1C(=O)NC(CC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C22H22F2N4O5/c1-13(29)27-9-10-28(22(33)25-17-4-2-3-16(24)11-17)21(27)20(32)26-18(12-19(30)31)14-5-7-15(23)8-6-14/h2-8,11,18,21H,9-10,12H2,1H3,(H,25,33)(H,26,32)(H,30,31)
InChIKeyJAAQLJQFSDRJBC-UHFFFAOYSA-N
XLogP2.32
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The IUPAC name of 3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid (CID 23740576) is 3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid.
What is the SMILES notation for 3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The canonical SMILES for 3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is CC(=O)N1CCN(C(=O)Nc2cccc(F)c2)C1C(=O)NC(CC(=O)O)c1ccc(F)cc1.
What is the InChIKey of 3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
The InChIKey is JAAQLJQFSDRJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O5/c1-13(29)27-9-10-28(22(33)25-17-4-2-3-16(24)11-17)21(27)20(32)26-18(12-19(30)31)14-5-7-15(23)8-6-14/h2-8,11,18,21H,9-10,12H2,1H3,(H,25,33)(H,26,32)(H,30,31).
What are the key properties of 3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid?
3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid has a molecular weight of 460.44 g/mol, XLogP of 2.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-acetyl-3-[(3-fluorophenyl)carbamoyl]imidazolidine-2-carbonyl]amino]-3-(4-fluorophenyl)propanoic acid is sourced from PubChem (CID 23740576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).